REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2g94_1_B DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAGFP LNQSEVLASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDCKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVCW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDCY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DCGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.649 176.600 0.082 0.000 1.382 1 E CA 0.000 56.439 56.400 0.064 0.000 0.976 1 E CB 0.000 29.741 29.700 0.068 0.000 0.812 2 M N 1.697 121.341 119.600 0.074 0.000 2.465 2 M HA 0.254 4.735 4.480 0.001 0.000 0.249 2 M C 0.340 176.673 176.300 0.054 0.000 1.130 2 M CA 0.055 55.405 55.300 0.083 0.000 1.067 2 M CB 1.333 33.992 32.600 0.100 0.000 1.394 2 M HN -0.114 nan 8.290 nan 0.000 0.483 3 V N 2.776 122.709 119.914 0.033 0.000 2.673 3 V HA -0.098 4.023 4.120 0.001 0.000 0.303 3 V C 0.188 176.273 176.094 -0.015 0.000 1.046 3 V CA 0.708 63.015 62.300 0.011 0.000 1.126 3 V CB 0.227 32.048 31.823 -0.004 0.000 0.934 3 V HN 0.546 nan 8.190 nan 0.000 0.487 4 D N 2.836 123.224 120.400 -0.020 0.000 2.907 4 D HA -0.162 4.479 4.640 0.001 0.000 0.226 4 D C 0.791 177.051 176.300 -0.067 0.000 1.141 4 D CA 1.217 55.191 54.000 -0.043 0.000 0.779 4 D CB -1.067 39.702 40.800 -0.053 0.000 1.095 4 D HN 0.925 nan 8.370 nan 0.000 0.430 5 N N -0.075 118.602 118.700 -0.038 0.000 2.322 5 N HA 0.019 4.759 4.740 0.001 0.000 0.194 5 N C 0.378 175.872 175.510 -0.026 0.000 1.126 5 N CA 0.098 53.126 53.050 -0.037 0.000 0.845 5 N CB 0.224 38.742 38.487 0.053 0.000 0.976 5 N HN 0.339 nan 8.380 nan 0.000 0.475 6 L N 0.008 121.203 121.223 -0.047 0.000 2.334 6 L HA 0.563 4.903 4.340 0.001 0.000 0.272 6 L C 0.398 177.172 176.870 -0.160 0.000 1.020 6 L CA -0.889 53.900 54.840 -0.086 0.000 0.812 6 L CB 1.686 43.727 42.059 -0.029 0.000 1.264 6 L HN -0.066 nan 8.230 nan 0.000 0.439 7 R N 0.014 120.271 120.500 -0.406 0.000 2.836 7 R HA 0.811 5.151 4.340 0.001 0.000 0.269 7 R C -0.476 175.398 176.300 -0.709 0.000 1.010 7 R CA -0.392 55.402 56.100 -0.510 0.000 0.930 7 R CB 2.300 32.281 30.300 -0.531 0.000 1.218 7 R HN 0.867 nan 8.270 nan 0.000 0.473 8 G N 0.898 109.456 108.800 -0.403 0.000 2.409 8 G HA2 -0.041 3.920 3.960 0.001 0.000 0.421 8 G HA3 -0.041 3.920 3.960 0.001 0.000 0.421 8 G C -1.612 172.982 174.900 -0.510 0.000 1.259 8 G CA -0.286 44.618 45.100 -0.327 0.000 1.011 8 G HN 0.756 nan 8.290 nan 0.000 0.497 9 K N -2.028 117.880 120.400 -0.820 0.000 2.735 9 K HA 0.697 5.017 4.320 0.001 0.000 0.295 9 K C 0.184 176.370 176.600 -0.690 0.000 1.052 9 K CA -0.221 55.588 56.287 -0.796 0.000 0.853 9 K CB 0.630 32.955 32.500 -0.291 0.000 1.535 9 K HN 1.854 nan 8.250 nan 0.000 0.383 10 S N -0.799 114.745 115.700 -0.261 0.000 2.587 10 S HA 0.473 4.943 4.470 0.001 0.000 0.260 10 S C 1.195 175.764 174.600 -0.053 0.000 1.353 10 S CA 0.768 58.947 58.200 -0.035 0.000 0.995 10 S CB 0.326 63.580 63.200 0.090 0.000 0.912 10 S HN 1.647 nan 8.310 nan 0.000 0.568 11 G N 1.149 109.950 108.800 0.001 0.000 3.909 11 G HA2 -0.325 3.635 3.960 0.001 0.000 0.218 11 G HA3 -0.325 3.635 3.960 0.001 0.000 0.218 11 G C 0.876 175.785 174.900 0.014 0.000 1.404 11 G CA 0.610 45.712 45.100 0.004 0.000 0.905 11 G HN 0.737 nan 8.290 nan 0.000 0.589 12 Q N 0.728 120.530 119.800 0.003 0.000 2.373 12 Q HA 0.450 4.791 4.340 0.001 0.000 0.210 12 Q C 1.125 177.269 176.000 0.239 0.000 0.913 12 Q CA 0.707 56.560 55.803 0.083 0.000 0.911 12 Q CB 1.037 29.798 28.738 0.037 0.000 1.040 12 Q HN 1.877 nan 8.270 nan 0.000 0.521 13 G N 0.273 109.100 108.800 0.045 0.000 2.576 13 G HA2 -0.154 3.807 3.960 0.001 0.000 0.686 13 G HA3 -0.154 3.807 3.960 0.001 0.000 0.686 13 G C -1.566 173.271 174.900 -0.105 0.000 1.242 13 G CA -1.029 44.075 45.100 0.007 0.000 0.819 13 G HN 0.109 nan 8.290 nan 0.000 0.655 14 Y N 0.567 120.862 120.300 -0.009 0.000 2.330 14 Y HA 0.671 5.221 4.550 0.001 0.000 0.336 14 Y C 0.737 176.601 175.900 -0.059 0.000 1.036 14 Y CA -0.144 57.914 58.100 -0.071 0.000 1.125 14 Y CB 1.550 39.956 38.460 -0.091 0.000 1.194 14 Y HN 0.779 nan 8.280 nan 0.000 0.469 15 Y N 0.385 120.729 120.300 0.074 0.000 2.576 15 Y HA 0.825 5.375 4.550 0.001 0.000 0.346 15 Y C -1.690 174.237 175.900 0.045 0.000 1.018 15 Y CA -1.747 56.360 58.100 0.012 0.000 1.050 15 Y CB 0.950 39.440 38.460 0.050 0.000 1.280 15 Y HN 0.405 nan 8.280 nan 0.000 0.474 16 V N 1.329 121.365 119.914 0.203 0.000 2.864 16 V HA 0.440 4.560 4.120 0.001 0.000 0.314 16 V C -0.825 175.385 176.094 0.193 0.000 1.073 16 V CA -0.818 61.562 62.300 0.134 0.000 0.956 16 V CB 1.830 33.675 31.823 0.037 0.000 1.023 16 V HN 0.991 nan 8.190 nan 0.000 0.435 17 E N 5.015 125.326 120.200 0.185 0.000 2.313 17 E HA 0.538 4.888 4.350 0.001 0.000 0.276 17 E C -0.850 175.790 176.600 0.067 0.000 1.031 17 E CA -0.325 56.168 56.400 0.156 0.000 0.857 17 E CB 1.036 30.844 29.700 0.181 0.000 1.040 17 E HN 0.705 nan 8.360 nan 0.000 0.408 18 M N 1.704 121.331 119.600 0.044 0.000 2.664 18 M HA 0.349 4.829 4.480 0.001 0.000 0.279 18 M C -0.800 175.509 176.300 0.015 0.000 1.275 18 M CA -0.941 54.360 55.300 0.002 0.000 0.829 18 M CB 2.523 35.105 32.600 -0.030 0.000 1.727 18 M HN 0.586 nan 8.290 nan 0.000 0.459 19 T N -0.440 114.120 114.554 0.010 0.000 2.893 19 T HA 0.825 5.175 4.350 0.001 0.000 0.293 19 T C -0.815 173.900 174.700 0.024 0.000 1.027 19 T CA -0.796 61.312 62.100 0.015 0.000 0.988 19 T CB 1.658 70.532 68.868 0.011 0.000 1.043 19 T HN 0.728 nan 8.240 nan 0.000 0.461 20 V N -1.090 118.826 119.914 0.003 0.000 2.789 20 V HA 0.994 5.114 4.120 0.001 0.000 0.311 20 V C 0.436 176.566 176.094 0.059 0.000 1.073 20 V CA 0.146 62.434 62.300 -0.020 0.000 0.921 20 V CB 0.698 32.364 31.823 -0.262 0.000 1.009 20 V HN 2.116 nan 8.190 nan 0.000 0.426 21 G N 2.987 111.860 108.800 0.121 0.000 2.796 21 G HA2 0.131 4.092 3.960 0.001 0.000 0.571 21 G HA3 0.131 4.092 3.960 0.001 0.000 0.571 21 G C -0.387 174.585 174.900 0.121 0.000 1.370 21 G CA -0.277 44.936 45.100 0.188 0.000 0.856 21 G HN 1.882 nan 8.290 nan 0.000 0.538 22 S N 2.355 118.123 115.700 0.114 0.000 2.707 22 S HA 0.710 5.181 4.470 0.001 0.000 0.303 22 S C -2.187 172.450 174.600 0.062 0.000 1.132 22 S CA -0.578 57.667 58.200 0.075 0.000 1.046 22 S CB 2.782 66.023 63.200 0.068 0.000 1.004 22 S HN 0.814 nan 8.310 nan 0.000 0.483 23 P HA 0.275 nan 4.420 nan 0.000 0.272 23 P C -2.916 174.411 177.300 0.044 0.000 1.240 23 P CA -1.604 61.518 63.100 0.036 0.000 0.791 23 P CB -0.857 30.856 31.700 0.022 0.000 0.978 24 P HA 0.068 nan 4.420 nan 0.000 0.261 24 P C -0.450 176.869 177.300 0.033 0.000 1.183 24 P CA 0.727 63.849 63.100 0.036 0.000 0.761 24 P CB 0.073 31.785 31.700 0.021 0.000 0.785 25 Q N 1.721 121.548 119.800 0.045 0.000 2.347 25 Q HA 0.284 4.624 4.340 0.001 0.000 0.262 25 Q C -0.256 175.756 176.000 0.020 0.000 0.980 25 Q CA -0.428 55.398 55.803 0.037 0.000 0.867 25 Q CB 1.049 29.838 28.738 0.085 0.000 1.242 25 Q HN 0.366 nan 8.270 nan 0.000 0.453 26 T N 3.870 118.430 114.554 0.010 0.000 2.832 26 T HA 0.490 4.840 4.350 0.001 0.000 0.296 26 T C -0.186 174.523 174.700 0.015 0.000 0.968 26 T CA -0.108 62.000 62.100 0.014 0.000 1.107 26 T CB 0.276 69.154 68.868 0.016 0.000 0.916 26 T HN 0.343 nan 8.240 nan 0.000 0.517 27 L N 3.141 124.379 121.223 0.026 0.000 2.466 27 L HA 0.447 4.788 4.340 0.001 0.000 0.258 27 L C -0.270 176.635 176.870 0.059 0.000 0.973 27 L CA -1.021 53.837 54.840 0.030 0.000 0.826 27 L CB 2.290 44.360 42.059 0.017 0.000 1.372 27 L HN 0.553 nan 8.230 nan 0.000 0.409 28 N N 2.460 121.190 118.700 0.050 0.000 2.434 28 N HA 0.536 5.276 4.740 0.001 0.000 0.272 28 N C -1.159 174.428 175.510 0.128 0.000 1.040 28 N CA -0.600 52.496 53.050 0.078 0.000 0.956 28 N CB 1.373 39.766 38.487 -0.157 0.000 1.108 28 N HN 0.253 nan 8.380 nan 0.000 0.481 29 I N 3.017 123.685 120.570 0.163 0.000 2.389 29 I HA 0.217 4.387 4.170 0.001 0.000 0.288 29 I C -0.097 176.034 176.117 0.024 0.000 0.999 29 I CA -0.834 60.535 61.300 0.116 0.000 1.129 29 I CB 1.212 39.275 38.000 0.106 0.000 1.288 29 I HN 0.432 nan 8.210 nan 0.000 0.444 30 L N 7.639 128.731 121.223 -0.218 0.000 2.455 30 L HA 0.148 4.489 4.340 0.001 0.000 0.272 30 L C -0.125 176.590 176.870 -0.259 0.000 1.174 30 L CA 0.339 54.890 54.840 -0.482 0.000 0.869 30 L CB 0.729 42.046 42.059 -1.237 0.000 1.130 30 L HN 0.341 nan 8.230 nan 0.000 0.474 31 V N 5.045 124.854 119.914 -0.175 0.000 2.408 31 V HA 0.208 4.329 4.120 0.001 0.000 0.267 31 V C -0.323 175.681 176.094 -0.151 0.000 1.047 31 V CA -0.219 61.987 62.300 -0.157 0.000 0.937 31 V CB 0.905 32.651 31.823 -0.128 0.000 0.999 31 V HN 0.791 nan 8.190 nan 0.000 0.472 32 D N 2.989 123.309 120.400 -0.133 0.000 2.440 32 D HA 0.265 4.906 4.640 0.001 0.000 0.252 32 D C 1.075 177.363 176.300 -0.019 0.000 1.180 32 D CA -0.186 53.775 54.000 -0.065 0.000 0.894 32 D CB 1.592 42.373 40.800 -0.032 0.000 1.111 32 D HN 0.588 nan 8.370 nan 0.000 0.544 33 T N -0.264 114.281 114.554 -0.015 0.000 3.148 33 T HA 0.120 4.471 4.350 0.001 0.000 0.253 33 T C 1.662 176.507 174.700 0.241 0.000 1.134 33 T CA 0.277 62.427 62.100 0.083 0.000 1.051 33 T CB 0.246 69.065 68.868 -0.083 0.000 0.959 33 T HN 0.300 nan 8.240 nan 0.000 0.525 34 G N 1.005 109.916 108.800 0.186 0.000 2.985 34 G HA2 0.386 4.346 3.960 0.001 0.000 0.209 34 G HA3 0.386 4.346 3.960 0.001 0.000 0.209 34 G C 0.444 175.489 174.900 0.242 0.000 1.165 34 G CA 0.200 45.450 45.100 0.249 0.000 0.776 34 G HN 0.778 nan 8.290 nan 0.000 0.541 35 S N -2.105 113.695 115.700 0.166 0.000 2.705 35 S HA 0.651 5.121 4.470 0.001 0.000 0.280 35 S C -0.040 174.597 174.600 0.062 0.000 1.174 35 S CA -0.186 58.085 58.200 0.119 0.000 0.823 35 S CB 1.771 65.154 63.200 0.304 0.000 1.162 35 S HN -0.068 nan 8.310 nan 0.000 0.487 36 S N 0.075 115.806 115.700 0.052 0.000 2.900 36 S HA 0.387 4.857 4.470 0.001 0.000 0.253 36 S C -0.611 174.070 174.600 0.135 0.000 1.029 36 S CA -0.455 57.781 58.200 0.060 0.000 1.096 36 S CB -0.368 62.835 63.200 0.004 0.000 1.067 36 S HN 0.676 nan 8.310 nan 0.000 0.610 37 N N 1.241 120.060 118.700 0.198 0.000 2.399 37 N HA 0.476 5.216 4.740 0.001 0.000 0.295 37 N C -1.313 174.421 175.510 0.374 0.000 1.048 37 N CA -0.446 52.774 53.050 0.284 0.000 0.886 37 N CB 1.129 39.815 38.487 0.332 0.000 1.185 37 N HN 0.285 nan 8.380 nan 0.000 0.487 38 F N 2.088 122.136 119.950 0.162 0.000 2.405 38 F HA 0.683 5.210 4.527 0.001 0.000 0.355 38 F C -0.415 175.422 175.800 0.063 0.000 1.121 38 F CA -0.614 57.438 58.000 0.087 0.000 1.112 38 F CB 0.417 39.463 39.000 0.077 0.000 1.126 38 F HN 0.462 nan 8.300 nan 0.000 0.481 39 A N 5.689 128.386 122.820 -0.205 0.000 2.549 39 A HA 0.729 5.049 4.320 0.001 0.000 0.297 39 A C -1.540 175.782 177.584 -0.436 0.000 1.061 39 A CA -0.528 51.238 52.037 -0.452 0.000 0.690 39 A CB 1.702 20.326 19.000 -0.626 0.000 1.287 39 A HN 1.005 nan 8.150 nan 0.000 0.402 40 V N -0.629 119.038 119.914 -0.411 0.000 2.925 40 V HA 0.922 5.043 4.120 0.001 0.000 0.311 40 V C 0.387 176.466 176.094 -0.026 0.000 1.104 40 V CA -0.248 61.949 62.300 -0.171 0.000 0.954 40 V CB 1.285 32.956 31.823 -0.253 0.000 1.022 40 V HN 1.801 nan 8.190 nan 0.000 0.427 41 G N 1.715 110.589 108.800 0.124 0.000 2.305 41 G HA2 0.509 4.469 3.960 0.001 0.000 0.243 41 G HA3 0.509 4.469 3.960 0.001 0.000 0.243 41 G C 0.522 175.467 174.900 0.075 0.000 1.288 41 G CA 0.167 45.311 45.100 0.074 0.000 0.901 41 G HN 1.948 nan 8.290 nan 0.000 0.516 42 A N 1.434 124.257 122.820 0.005 0.000 2.610 42 A HA 0.789 5.110 4.320 0.001 0.000 0.291 42 A C 0.691 178.140 177.584 -0.224 0.000 1.116 42 A CA 0.691 52.745 52.037 0.029 0.000 0.963 42 A CB 0.062 19.066 19.000 0.007 0.000 1.220 42 A HN 1.891 nan 8.150 nan 0.000 0.530 43 A N 0.394 122.863 122.820 -0.584 0.000 2.612 43 A HA 0.765 5.085 4.320 0.001 0.000 0.293 43 A C -3.261 173.678 177.584 -1.074 0.000 1.075 43 A CA -1.369 50.142 52.037 -0.876 0.000 0.680 43 A CB 0.838 19.625 19.000 -0.354 0.000 1.279 43 A HN 0.039 nan 8.150 nan 0.000 0.411 44 P HA 0.206 nan 4.420 nan 0.000 0.266 44 P C -1.022 176.153 177.300 -0.207 0.000 1.195 44 P CA 0.659 63.505 63.100 -0.424 0.000 0.768 44 P CB 0.434 32.028 31.700 -0.176 0.000 0.838 45 H N 2.787 121.714 119.070 -0.239 0.000 3.038 45 H HA 0.241 4.797 4.556 0.001 0.000 0.362 45 H C -2.171 173.026 175.328 -0.217 0.000 1.167 45 H CA -1.673 54.232 56.048 -0.237 0.000 1.197 45 H CB 2.054 31.642 29.762 -0.289 0.000 1.840 45 H HN 0.059 nan 8.280 nan 0.000 0.540 46 P HA -0.061 nan 4.420 nan 0.000 0.218 46 P C 0.815 178.212 177.300 0.162 0.000 1.146 46 P CA 1.384 64.362 63.100 -0.203 0.000 0.813 46 P CB -0.012 31.420 31.700 -0.448 0.000 0.778 47 F N -2.175 117.901 119.950 0.211 0.000 2.695 47 F HA 0.199 4.726 4.527 0.001 0.000 0.303 47 F C 0.805 176.361 175.800 -0.408 0.000 1.091 47 F CA -0.623 57.309 58.000 -0.114 0.000 1.300 47 F CB 0.313 39.252 39.000 -0.100 0.000 1.071 47 F HN -0.232 nan 8.300 nan 0.000 0.578 48 L N 0.794 121.909 121.223 -0.181 0.000 2.296 48 L HA 0.299 4.639 4.340 0.001 0.000 0.286 48 L C 0.926 177.679 176.870 -0.194 0.000 1.023 48 L CA -0.674 53.968 54.840 -0.329 0.000 0.812 48 L CB 1.113 42.960 42.059 -0.352 0.000 1.223 48 L HN 0.103 nan 8.230 nan 0.000 0.421 49 H N 3.138 122.169 119.070 -0.065 0.000 2.512 49 H HA 0.124 4.680 4.556 0.001 0.000 0.279 49 H C 0.265 175.570 175.328 -0.038 0.000 0.999 49 H CA 0.418 56.442 56.048 -0.040 0.000 1.283 49 H CB 0.408 30.134 29.762 -0.060 0.000 1.421 49 H HN 0.568 nan 8.280 nan 0.000 0.554 50 R N -0.804 119.727 120.500 0.052 0.000 2.733 50 R HA 0.424 4.764 4.340 0.001 0.000 0.272 50 R C -1.738 174.575 176.300 0.023 0.000 1.029 50 R CA -0.988 55.089 56.100 -0.038 0.000 0.888 50 R CB 1.794 32.055 30.300 -0.064 0.000 1.251 50 R HN 0.015 nan 8.270 nan 0.000 0.464 51 Y N -2.341 117.932 120.300 -0.044 0.000 2.689 51 Y HA 0.467 5.018 4.550 0.001 0.000 0.333 51 Y C -1.721 174.205 175.900 0.043 0.000 1.208 51 Y CA -1.703 56.375 58.100 -0.037 0.000 1.055 51 Y CB 0.559 38.971 38.460 -0.079 0.000 1.304 51 Y HN 0.604 nan 8.280 nan 0.000 0.455 52 Y N 2.928 123.294 120.300 0.110 0.000 2.496 52 Y HA 0.336 4.886 4.550 0.001 0.000 0.334 52 Y C -0.499 175.436 175.900 0.057 0.000 1.080 52 Y CA -0.614 57.494 58.100 0.014 0.000 1.355 52 Y CB 0.795 39.237 38.460 -0.030 0.000 1.193 52 Y HN 0.670 nan 8.280 nan 0.000 0.523 53 Q N 7.377 127.097 119.800 -0.133 0.000 2.466 53 Q HA 0.274 4.614 4.340 0.001 0.000 0.242 53 Q C 0.909 176.609 176.000 -0.500 0.000 1.046 53 Q CA -0.448 55.205 55.803 -0.249 0.000 0.841 53 Q CB 1.026 29.671 28.738 -0.155 0.000 1.193 53 Q HN 0.814 nan 8.270 nan 0.000 0.508 54 R N 1.000 121.006 120.500 -0.824 0.000 2.105 54 R HA -0.197 4.143 4.340 0.001 0.000 0.239 54 R C 1.502 177.506 176.300 -0.494 0.000 1.135 54 R CA 1.517 57.031 56.100 -0.978 0.000 0.967 54 R CB 0.126 29.576 30.300 -1.417 0.000 0.861 54 R HN 0.597 nan 8.270 nan 0.000 0.442 55 Q N 0.242 119.853 119.800 -0.315 0.000 2.364 55 Q HA -0.080 4.260 4.340 0.001 0.000 0.209 55 Q C 1.564 177.515 176.000 -0.082 0.000 0.977 55 Q CA 0.814 56.533 55.803 -0.141 0.000 0.885 55 Q CB 0.110 28.789 28.738 -0.098 0.000 0.941 55 Q HN 0.408 nan 8.270 nan 0.000 0.464 56 L N -0.485 120.676 121.223 -0.103 0.000 2.607 56 L HA 0.147 4.487 4.340 0.001 0.000 0.228 56 L C 0.764 177.632 176.870 -0.004 0.000 1.123 56 L CA -0.222 54.590 54.840 -0.047 0.000 0.890 56 L CB 0.511 42.537 42.059 -0.055 0.000 1.103 56 L HN -0.101 nan 8.230 nan 0.000 0.468 57 S N -0.335 115.370 115.700 0.008 0.000 2.422 57 S HA 0.156 4.626 4.470 0.001 0.000 0.308 57 S C 1.263 175.934 174.600 0.120 0.000 1.097 57 S CA -0.430 57.827 58.200 0.094 0.000 1.099 57 S CB 1.210 64.521 63.200 0.185 0.000 0.976 57 S HN 0.322 nan 8.310 nan 0.000 0.471 58 S N 3.083 118.840 115.700 0.094 0.000 2.474 58 S HA -0.092 4.378 4.470 0.001 0.000 0.235 58 S C 1.392 176.051 174.600 0.099 0.000 0.997 58 S CA 1.174 59.425 58.200 0.084 0.000 0.949 58 S CB -0.697 62.537 63.200 0.057 0.000 0.766 58 S HN 0.847 nan 8.310 nan 0.000 0.517 59 T N -2.322 112.307 114.554 0.125 0.000 3.105 59 T HA 0.235 4.586 4.350 0.001 0.000 0.253 59 T C 0.184 174.975 174.700 0.152 0.000 1.047 59 T CA -0.655 61.514 62.100 0.114 0.000 0.944 59 T CB -0.696 68.231 68.868 0.099 0.000 1.016 59 T HN 0.416 nan 8.240 nan 0.000 0.544 60 Y N 3.237 123.587 120.300 0.083 0.000 2.620 60 Y HA 0.392 4.942 4.550 0.001 0.000 0.330 60 Y C 0.092 176.034 175.900 0.069 0.000 1.186 60 Y CA -1.109 57.051 58.100 0.099 0.000 1.467 60 Y CB 0.371 38.870 38.460 0.066 0.000 1.262 60 Y HN 0.062 nan 8.280 nan 0.000 0.550 61 R N 4.778 124.890 120.500 -0.648 0.000 2.439 61 R HA 0.177 4.517 4.340 0.001 0.000 0.310 61 R C -1.510 174.297 176.300 -0.821 0.000 0.955 61 R CA -1.004 54.738 56.100 -0.598 0.000 0.853 61 R CB 1.142 31.309 30.300 -0.221 0.000 1.171 61 R HN 0.638 nan 8.270 nan 0.000 0.449 62 D N 3.747 123.727 120.400 -0.700 0.000 2.316 62 D HA 0.083 4.723 4.640 0.001 0.000 0.245 62 D C 0.637 176.871 176.300 -0.110 0.000 1.171 62 D CA -0.195 53.609 54.000 -0.328 0.000 0.856 62 D CB 1.115 41.849 40.800 -0.109 0.000 1.090 62 D HN 0.485 nan 8.370 nan 0.000 0.476 63 L N 3.533 124.739 121.223 -0.028 0.000 2.599 63 L HA 0.159 4.500 4.340 0.001 0.000 0.230 63 L C 0.911 177.798 176.870 0.027 0.000 1.141 63 L CA -0.074 54.770 54.840 0.006 0.000 0.877 63 L CB -0.204 41.877 42.059 0.035 0.000 1.009 63 L HN 0.462 nan 8.230 nan 0.000 0.447 64 R N 0.950 121.475 120.500 0.041 0.000 3.251 64 R HA -0.208 4.133 4.340 0.001 0.000 0.249 64 R C -0.097 176.233 176.300 0.050 0.000 0.949 64 R CA 0.616 56.745 56.100 0.047 0.000 0.645 64 R CB -1.600 28.718 30.300 0.030 0.000 1.065 64 R HN 0.270 nan 8.270 nan 0.000 0.452 65 K N -0.168 120.272 120.400 0.066 0.000 2.550 65 K HA 0.442 4.762 4.320 0.001 0.000 0.252 65 K C -0.101 176.550 176.600 0.085 0.000 0.943 65 K CA -0.136 56.190 56.287 0.065 0.000 0.806 65 K CB 1.807 34.343 32.500 0.060 0.000 1.289 65 K HN 0.172 nan 8.250 nan 0.000 0.435 66 G N 1.287 110.134 108.800 0.079 0.000 2.504 66 G HA2 0.550 4.511 3.960 0.001 0.000 0.288 66 G HA3 0.550 4.511 3.960 0.001 0.000 0.288 66 G C -1.234 173.734 174.900 0.113 0.000 1.182 66 G CA -0.493 44.667 45.100 0.100 0.000 0.894 66 G HN 0.445 nan 8.290 nan 0.000 0.521 67 V N 0.439 120.445 119.914 0.154 0.000 2.932 67 V HA 0.682 4.802 4.120 0.001 0.000 0.307 67 V C -2.092 174.086 176.094 0.139 0.000 1.147 67 V CA -0.976 61.408 62.300 0.141 0.000 0.951 67 V CB 1.923 33.854 31.823 0.180 0.000 1.031 67 V HN 0.852 nan 8.190 nan 0.000 0.426 68 Y N 5.391 125.600 120.300 -0.151 0.000 2.391 68 Y HA 0.809 5.360 4.550 0.001 0.000 0.341 68 Y C -1.240 174.332 175.900 -0.548 0.000 0.965 68 Y CA -0.876 57.047 58.100 -0.295 0.000 1.067 68 Y CB 2.172 40.523 38.460 -0.182 0.000 1.199 68 Y HN 0.478 nan 8.280 nan 0.000 0.450 69 V N 9.131 128.101 119.914 -1.574 0.000 2.447 69 V HA 0.490 4.610 4.120 0.001 0.000 0.292 69 V C -2.548 172.553 176.094 -1.655 0.000 1.021 69 V CA -1.510 59.802 62.300 -1.646 0.000 0.850 69 V CB 1.768 32.480 31.823 -1.852 0.000 1.005 69 V HN 0.689 nan 8.190 nan 0.000 0.426 70 P HA 0.605 nan 4.420 nan 0.000 0.296 70 P C -1.777 175.122 177.300 -0.668 0.000 1.310 70 P CA -0.601 62.026 63.100 -0.788 0.000 0.900 70 P CB 1.923 33.328 31.700 -0.492 0.000 1.111 71 Y N -1.151 119.053 120.300 -0.160 0.000 2.662 71 Y HA 0.279 4.829 4.550 0.001 0.000 0.335 71 Y C 2.244 178.141 175.900 -0.005 0.000 1.066 71 Y CA -0.425 57.649 58.100 -0.043 0.000 1.116 71 Y CB 0.569 39.058 38.460 0.048 0.000 1.308 71 Y HN 0.182 nan 8.280 nan 0.000 0.502 72 T N -0.074 114.593 114.554 0.189 0.000 2.685 72 T HA -0.195 4.155 4.350 0.001 0.000 0.268 72 T C 0.024 174.785 174.700 0.102 0.000 1.034 72 T CA 1.582 63.741 62.100 0.098 0.000 1.149 72 T CB -0.216 68.691 68.868 0.066 0.000 0.860 72 T HN 0.421 nan 8.240 nan 0.000 0.449 73 Q N -0.220 119.665 119.800 0.142 0.000 2.263 73 Q HA 0.512 4.852 4.340 0.001 0.000 0.266 73 Q C -0.260 175.852 176.000 0.186 0.000 1.002 73 Q CA -0.448 55.432 55.803 0.129 0.000 0.790 73 Q CB 2.472 31.265 28.738 0.091 0.000 1.272 73 Q HN 0.473 nan 8.270 nan 0.000 0.435 74 G N 2.416 111.336 108.800 0.199 0.000 2.629 74 G HA2 -0.090 3.870 3.960 0.001 0.000 0.686 74 G HA3 -0.090 3.870 3.960 0.001 0.000 0.686 74 G C -1.160 173.923 174.900 0.304 0.000 1.232 74 G CA -0.459 44.804 45.100 0.272 0.000 0.803 74 G HN 0.686 nan 8.290 nan 0.000 0.638 75 K N -0.766 119.781 120.400 0.245 0.000 2.642 75 K HA 0.772 5.092 4.320 0.001 0.000 0.290 75 K C -0.744 175.851 176.600 -0.009 0.000 1.006 75 K CA -0.981 55.311 56.287 0.008 0.000 0.869 75 K CB 1.591 34.072 32.500 -0.030 0.000 1.499 75 K HN 1.749 nan 8.250 nan 0.000 0.403 76 W N -0.048 121.128 121.300 -0.207 0.000 3.066 76 W HA 0.562 5.222 4.660 0.001 0.000 0.330 76 W C -1.667 174.825 176.519 -0.045 0.000 1.253 76 W CA -0.638 56.600 57.345 -0.178 0.000 1.187 76 W CB 1.070 30.260 29.460 -0.451 0.000 1.434 76 W HN 0.657 nan 8.180 nan 0.000 0.572 77 E N 0.476 120.986 120.200 0.516 0.000 2.266 77 E HA 0.667 5.017 4.350 0.001 0.000 0.268 77 E C -0.255 176.630 176.600 0.475 0.000 0.879 77 E CA -0.655 56.013 56.400 0.446 0.000 0.762 77 E CB 2.803 32.667 29.700 0.274 0.000 1.199 77 E HN 0.695 nan 8.360 nan 0.000 0.422 78 G N 1.422 110.486 108.800 0.440 0.000 2.749 78 G HA2 0.452 4.412 3.960 0.001 0.000 0.300 78 G HA3 0.452 4.412 3.960 0.001 0.000 0.300 78 G C -1.371 173.654 174.900 0.209 0.000 1.352 78 G CA -0.655 44.606 45.100 0.269 0.000 0.789 78 G HN 0.399 nan 8.290 nan 0.000 0.509 79 E N -0.075 120.214 120.200 0.149 0.000 2.199 79 E HA 0.456 4.806 4.350 0.001 0.000 0.265 79 E C -0.598 176.099 176.600 0.161 0.000 0.882 79 E CA -0.546 55.939 56.400 0.142 0.000 0.759 79 E CB 2.655 32.424 29.700 0.115 0.000 1.148 79 E HN 0.266 nan 8.360 nan 0.000 0.412 80 L N 2.076 123.395 121.223 0.159 0.000 2.417 80 L HA 0.644 4.985 4.340 0.001 0.000 0.268 80 L C 0.718 177.690 176.870 0.170 0.000 1.158 80 L CA 0.000 54.936 54.840 0.160 0.000 0.819 80 L CB 0.833 42.971 42.059 0.133 0.000 1.112 80 L HN 0.717 nan 8.230 nan 0.000 0.458 81 G N 0.273 109.183 108.800 0.184 0.000 2.548 81 G HA2 0.571 4.531 3.960 0.001 0.000 0.301 81 G HA3 0.571 4.531 3.960 0.001 0.000 0.301 81 G C -1.271 173.719 174.900 0.150 0.000 1.349 81 G CA -0.071 45.120 45.100 0.152 0.000 0.792 81 G HN 0.597 nan 8.290 nan 0.000 0.481 82 T N -2.059 112.550 114.554 0.091 0.000 2.901 82 T HA 0.793 5.143 4.350 0.001 0.000 0.293 82 T C -1.455 173.346 174.700 0.168 0.000 1.084 82 T CA -0.591 61.584 62.100 0.126 0.000 1.008 82 T CB 2.929 71.838 68.868 0.068 0.000 1.170 82 T HN 0.689 nan 8.240 nan 0.000 0.509 83 D N -0.288 120.223 120.400 0.185 0.000 2.725 83 D HA 0.308 4.948 4.640 0.001 0.000 0.292 83 D C -1.048 175.346 176.300 0.157 0.000 1.288 83 D CA -0.625 53.494 54.000 0.198 0.000 0.784 83 D CB 1.683 42.662 40.800 0.297 0.000 1.308 83 D HN 0.696 nan 8.370 nan 0.000 0.429 84 L N 0.957 122.260 121.223 0.134 0.000 2.349 84 L HA 0.530 4.870 4.340 0.001 0.000 0.275 84 L C -0.105 176.837 176.870 0.119 0.000 1.115 84 L CA -0.553 54.350 54.840 0.106 0.000 0.820 84 L CB 1.120 43.225 42.059 0.078 0.000 1.135 84 L HN 0.075 nan 8.230 nan 0.000 0.445 85 V N 2.075 122.069 119.914 0.133 0.000 2.789 85 V HA 0.560 4.680 4.120 0.001 0.000 0.311 85 V C -0.324 175.838 176.094 0.114 0.000 1.073 85 V CA -0.405 61.984 62.300 0.149 0.000 0.921 85 V CB 2.230 34.210 31.823 0.262 0.000 1.009 85 V HN 0.862 nan 8.190 nan 0.000 0.426 86 S N 3.570 119.309 115.700 0.065 0.000 2.627 86 S HA 0.749 5.219 4.470 0.001 0.000 0.283 86 S C -0.912 173.692 174.600 0.006 0.000 1.127 86 S CA -0.591 57.633 58.200 0.039 0.000 0.863 86 S CB 2.033 65.241 63.200 0.015 0.000 1.121 86 S HN 0.551 nan 8.310 nan 0.000 0.479 87 I N 2.396 122.966 120.570 -0.000 0.000 2.466 87 I HA 0.275 4.445 4.170 0.001 0.000 0.279 87 I C -2.120 173.963 176.117 -0.057 0.000 1.033 87 I CA -2.154 59.133 61.300 -0.022 0.000 1.123 87 I CB 1.908 39.910 38.000 0.003 0.000 1.237 87 I HN 0.377 nan 8.210 nan 0.000 0.460 88 P HA -0.200 nan 4.420 nan 0.000 0.218 88 P C 0.622 177.670 177.300 -0.420 0.000 1.154 88 P CA 1.625 64.545 63.100 -0.301 0.000 0.872 88 P CB 0.047 31.506 31.700 -0.403 0.000 0.790 89 H N -1.536 117.550 119.070 0.026 0.000 2.539 89 H HA 0.510 5.067 4.556 0.001 0.000 0.293 89 H C 1.015 176.361 175.328 0.031 0.000 1.156 89 H CA 0.080 56.144 56.048 0.027 0.000 1.012 89 H CB -0.111 29.667 29.762 0.026 0.000 1.600 89 H HN 0.115 nan 8.280 nan 0.000 0.538 90 G N 0.873 109.717 108.800 0.073 0.000 3.166 90 G HA2 0.316 4.276 3.960 0.001 0.000 0.267 90 G HA3 0.316 4.276 3.960 0.001 0.000 0.267 90 G C -2.584 172.349 174.900 0.054 0.000 1.256 90 G CA -1.331 43.814 45.100 0.075 0.000 0.859 90 G HN -0.074 nan 8.290 nan 0.000 0.590 91 P HA 0.048 nan 4.420 nan 0.000 0.269 91 P C -0.688 176.621 177.300 0.014 0.000 1.209 91 P CA -0.271 62.848 63.100 0.032 0.000 0.776 91 P CB 0.754 32.467 31.700 0.021 0.000 0.876 92 N N 2.167 120.872 118.700 0.009 0.000 2.819 92 N HA 0.175 4.915 4.740 0.001 0.000 0.284 92 N C -0.440 175.063 175.510 -0.012 0.000 1.196 92 N CA 0.043 53.092 53.050 -0.001 0.000 1.114 92 N CB -0.677 37.812 38.487 0.003 0.000 1.437 92 N HN 0.218 nan 8.380 nan 0.000 0.518 93 V N -0.903 119.001 119.914 -0.016 0.000 3.181 93 V HA 0.702 4.822 4.120 0.001 0.000 0.308 93 V C -0.212 175.871 176.094 -0.018 0.000 1.214 93 V CA -0.787 61.494 62.300 -0.031 0.000 1.053 93 V CB 1.947 33.734 31.823 -0.060 0.000 1.069 93 V HN 0.130 nan 8.190 nan 0.000 0.441 94 T N 1.788 116.326 114.554 -0.026 0.000 2.928 94 T HA 0.732 5.083 4.350 0.001 0.000 0.296 94 T C -0.604 174.081 174.700 -0.026 0.000 1.000 94 T CA -0.300 61.797 62.100 -0.005 0.000 0.989 94 T CB 1.361 70.229 68.868 0.001 0.000 1.005 94 T HN 1.592 nan 8.240 nan 0.000 0.442 95 V N 1.356 121.262 119.914 -0.013 0.000 2.914 95 V HA 0.745 4.866 4.120 0.001 0.000 0.314 95 V C -0.425 175.669 176.094 0.000 0.000 1.084 95 V CA -1.497 60.769 62.300 -0.057 0.000 0.963 95 V CB 2.044 33.760 31.823 -0.179 0.000 1.025 95 V HN 0.825 nan 8.190 nan 0.000 0.432 96 R N 2.128 122.620 120.500 -0.013 0.000 2.202 96 R HA 0.782 5.123 4.340 0.001 0.000 0.334 96 R C -0.259 176.064 176.300 0.039 0.000 1.036 96 R CA 0.293 56.413 56.100 0.034 0.000 0.878 96 R CB 0.870 31.183 30.300 0.021 0.000 1.067 96 R HN 1.221 nan 8.270 nan 0.000 0.457 97 A N 4.050 126.943 122.820 0.123 0.000 2.430 97 A HA 0.452 4.772 4.320 0.001 0.000 0.300 97 A C -0.954 176.770 177.584 0.233 0.000 1.124 97 A CA -1.053 51.087 52.037 0.172 0.000 0.766 97 A CB 1.237 20.423 19.000 0.310 0.000 1.328 97 A HN 0.757 nan 8.150 nan 0.000 0.424 98 N N 0.278 119.118 118.700 0.232 0.000 2.518 98 N HA 0.414 5.154 4.740 0.001 0.000 0.266 98 N C -0.910 174.782 175.510 0.303 0.000 1.196 98 N CA 0.603 53.786 53.050 0.223 0.000 0.947 98 N CB 0.689 39.289 38.487 0.189 0.000 1.098 98 N HN 0.514 nan 8.380 nan 0.000 0.450 99 I N 0.731 121.419 120.570 0.196 0.000 2.571 99 I HA 0.299 4.469 4.170 0.001 0.000 0.289 99 I C -0.489 175.656 176.117 0.048 0.000 1.115 99 I CA -0.975 60.347 61.300 0.038 0.000 1.045 99 I CB 1.984 39.944 38.000 -0.066 0.000 1.238 99 I HN 0.374 nan 8.210 nan 0.000 0.424 100 A N 4.966 127.762 122.820 -0.040 0.000 2.269 100 A HA 0.779 5.099 4.320 0.001 0.000 0.302 100 A C 0.185 177.692 177.584 -0.129 0.000 1.266 100 A CA -0.419 51.617 52.037 -0.000 0.000 0.894 100 A CB 0.600 19.651 19.000 0.086 0.000 1.147 100 A HN 0.795 nan 8.150 nan 0.000 0.537 101 A N 3.890 126.716 122.820 0.009 0.000 2.310 101 A HA 0.536 4.857 4.320 0.001 0.000 0.300 101 A C 0.084 177.629 177.584 -0.065 0.000 1.269 101 A CA -0.312 51.735 52.037 0.016 0.000 0.909 101 A CB -0.377 18.663 19.000 0.068 0.000 1.144 101 A HN 0.772 nan 8.150 nan 0.000 0.540 102 I N 3.597 124.069 120.570 -0.163 0.000 2.505 102 I HA 0.051 4.221 4.170 0.001 0.000 0.287 102 I C 1.529 177.644 176.117 -0.002 0.000 1.104 102 I CA 0.316 61.524 61.300 -0.153 0.000 1.387 102 I CB 0.997 38.840 38.000 -0.261 0.000 1.404 102 I HN 0.858 nan 8.210 nan 0.000 0.528 103 T N 1.217 115.803 114.554 0.054 0.000 2.990 103 T HA 0.270 4.620 4.350 0.001 0.000 0.250 103 T C 0.542 175.288 174.700 0.077 0.000 1.041 103 T CA -0.021 62.102 62.100 0.039 0.000 1.010 103 T CB 0.482 69.371 68.868 0.034 0.000 1.003 103 T HN 0.422 nan 8.240 nan 0.000 0.499 104 E N 1.205 121.491 120.200 0.143 0.000 2.352 104 E HA 0.582 4.932 4.350 0.001 0.000 0.280 104 E C -1.308 175.430 176.600 0.230 0.000 0.930 104 E CA -0.418 56.080 56.400 0.162 0.000 0.765 104 E CB 2.436 32.211 29.700 0.124 0.000 1.219 104 E HN 0.424 nan 8.360 nan 0.000 0.434 105 S N 0.697 116.543 115.700 0.243 0.000 2.588 105 S HA 0.671 5.141 4.470 0.001 0.000 0.269 105 S C -1.578 173.165 174.600 0.238 0.000 1.157 105 S CA -0.949 57.403 58.200 0.254 0.000 0.824 105 S CB 2.500 65.841 63.200 0.235 0.000 1.126 105 S HN 0.339 nan 8.310 nan 0.000 0.464 106 D N 0.187 120.723 120.400 0.226 0.000 2.602 106 D HA 0.408 5.049 4.640 0.001 0.000 0.245 106 D C -0.931 175.501 176.300 0.221 0.000 1.325 106 D CA -0.392 53.728 54.000 0.200 0.000 0.952 106 D CB 0.803 41.696 40.800 0.155 0.000 1.317 106 D HN 0.733 nan 8.370 nan 0.000 0.577 107 K N 2.191 122.726 120.400 0.224 0.000 3.071 107 K HA -0.256 4.065 4.320 0.001 0.000 0.265 107 K C 0.021 176.762 176.600 0.236 0.000 1.060 107 K CA 0.623 57.040 56.287 0.217 0.000 0.767 107 K CB -1.312 31.290 32.500 0.170 0.000 1.241 107 K HN 0.450 nan 8.250 nan 0.000 0.486 108 F N 0.174 120.146 119.950 0.036 0.000 2.387 108 F HA 0.274 4.801 4.527 0.001 0.000 0.278 108 F C 0.690 176.426 175.800 -0.107 0.000 1.010 108 F CA 0.007 57.961 58.000 -0.076 0.000 1.236 108 F CB 0.278 39.150 39.000 -0.215 0.000 1.137 108 F HN -0.050 nan 8.300 nan 0.000 0.604 109 F N 1.954 121.864 119.950 -0.067 0.000 2.506 109 F HA 0.269 4.796 4.527 0.001 0.000 0.351 109 F C 0.024 175.691 175.800 -0.221 0.000 1.136 109 F CA -0.042 57.690 58.000 -0.446 0.000 1.298 109 F CB 0.281 38.982 39.000 -0.498 0.000 1.145 109 F HN -0.247 nan 8.300 nan 0.000 0.593 110 I N 2.351 122.705 120.570 -0.360 0.000 2.406 110 I HA 0.135 4.305 4.170 0.001 0.000 0.290 110 I C -0.071 175.697 176.117 -0.581 0.000 0.999 110 I CA -0.643 60.457 61.300 -0.333 0.000 1.124 110 I CB 1.488 39.322 38.000 -0.277 0.000 1.289 110 I HN 0.593 nan 8.210 nan 0.000 0.441 111 N N 4.562 122.642 118.700 -1.034 0.000 2.359 111 N HA 0.003 4.743 4.740 0.001 0.000 0.261 111 N C 1.128 176.303 175.510 -0.559 0.000 1.267 111 N CA 1.122 53.456 53.050 -1.193 0.000 0.864 111 N CB 0.433 38.026 38.487 -1.490 0.000 1.063 111 N HN 0.999 nan 8.380 nan 0.000 0.474 112 G N 1.749 110.306 108.800 -0.404 0.000 2.162 112 G HA2 -0.346 3.614 3.960 0.001 0.000 0.260 112 G HA3 -0.346 3.614 3.960 0.001 0.000 0.260 112 G C 0.847 175.628 174.900 -0.198 0.000 0.976 112 G CA 0.682 45.649 45.100 -0.221 0.000 0.655 112 G HN 0.766 nan 8.290 nan 0.000 0.533 113 S N -0.214 115.289 115.700 -0.328 0.000 2.489 113 S HA 0.064 4.534 4.470 0.001 0.000 0.228 113 S C 1.324 175.783 174.600 -0.234 0.000 0.995 113 S CA 1.192 59.231 58.200 -0.268 0.000 0.934 113 S CB -0.135 62.744 63.200 -0.536 0.000 0.771 113 S HN 1.528 nan 8.310 nan 0.000 0.522 114 N N 0.802 119.306 118.700 -0.325 0.000 2.828 114 N HA -0.125 4.615 4.740 0.001 0.000 0.248 114 N C -0.445 174.754 175.510 -0.518 0.000 1.044 114 N CA 1.479 54.345 53.050 -0.306 0.000 0.851 114 N CB -1.809 36.585 38.487 -0.154 0.000 1.136 114 N HN 0.893 nan 8.380 nan 0.000 0.572 115 W N -0.811 120.204 121.300 -0.475 0.000 2.689 115 W HA 0.687 5.347 4.660 0.000 0.000 0.340 115 W C 0.067 176.470 176.519 -0.193 0.000 1.060 115 W CA -0.683 56.414 57.345 -0.413 0.000 1.218 115 W CB 0.618 29.887 29.460 -0.319 0.000 1.410 115 W HN -0.063 nan 8.180 nan 0.000 0.528 116 E N 1.516 121.828 120.200 0.187 0.000 2.562 116 E HA 0.337 4.687 4.350 0.001 0.000 0.214 116 E C 0.606 177.415 176.600 0.347 0.000 0.979 116 E CA 0.018 56.469 56.400 0.085 0.000 1.002 116 E CB 1.446 31.115 29.700 -0.052 0.000 1.048 116 E HN 0.627 nan 8.360 nan 0.000 0.488 117 G N 0.125 109.213 108.800 0.481 0.000 2.721 117 G HA2 0.669 4.630 3.960 0.001 0.000 0.296 117 G HA3 0.669 4.630 3.960 0.001 0.000 0.296 117 G C -1.719 173.327 174.900 0.243 0.000 1.383 117 G CA -0.687 44.616 45.100 0.339 0.000 0.788 117 G HN 0.071 nan 8.290 nan 0.000 0.500 118 I N -0.459 120.213 120.570 0.170 0.000 2.619 118 I HA 0.633 4.803 4.170 0.001 0.000 0.292 118 I C -1.704 174.544 176.117 0.218 0.000 1.100 118 I CA -1.186 60.170 61.300 0.093 0.000 1.043 118 I CB 2.196 40.317 38.000 0.203 0.000 1.239 118 I HN 0.452 nan 8.210 nan 0.000 0.420 119 L N 7.803 129.079 121.223 0.088 0.000 2.313 119 L HA 0.630 4.970 4.340 0.001 0.000 0.273 119 L C -0.003 176.876 176.870 0.016 0.000 1.028 119 L CA -0.078 54.786 54.840 0.040 0.000 0.871 119 L CB 0.860 42.801 42.059 -0.197 0.000 1.242 119 L HN 0.634 nan 8.230 nan 0.000 0.434 120 G N 5.038 113.913 108.800 0.125 0.000 2.372 120 G HA2 0.361 4.322 3.960 0.001 0.000 0.286 120 G HA3 0.361 4.322 3.960 0.001 0.000 0.286 120 G C 0.456 175.384 174.900 0.047 0.000 1.153 120 G CA -0.363 44.803 45.100 0.109 0.000 0.985 120 G HN 0.733 nan 8.290 nan 0.000 0.429 121 L N 2.016 123.227 121.223 -0.019 0.000 2.607 121 L HA 0.258 4.598 4.340 0.001 0.000 0.228 121 L C 1.903 178.794 176.870 0.035 0.000 1.123 121 L CA -0.133 54.663 54.840 -0.073 0.000 0.890 121 L CB -0.056 41.778 42.059 -0.375 0.000 1.103 121 L HN 0.581 nan 8.230 nan 0.000 0.468 122 A N -0.844 121.967 122.820 -0.015 0.000 2.260 122 A HA 0.387 4.707 4.320 0.001 0.000 0.278 122 A C -0.601 176.772 177.584 -0.351 0.000 1.269 122 A CA -0.169 51.676 52.037 -0.320 0.000 0.824 122 A CB 0.012 18.881 19.000 -0.219 0.000 1.238 122 A HN 0.097 nan 8.150 nan 0.000 0.507 123 Y N -1.548 118.649 120.300 -0.173 0.000 2.298 123 Y HA 0.402 4.952 4.550 0.001 0.000 0.329 123 Y C 1.707 177.595 175.900 -0.020 0.000 1.293 123 Y CA 0.242 58.311 58.100 -0.052 0.000 1.388 123 Y CB 0.636 39.073 38.460 -0.039 0.000 1.309 123 Y HN 0.675 nan 8.280 nan 0.000 0.544 124 A N 0.747 123.687 122.820 0.200 0.000 1.986 124 A HA -0.286 4.035 4.320 0.001 0.000 0.220 124 A C 1.994 179.629 177.584 0.086 0.000 1.171 124 A CA 2.050 54.158 52.037 0.118 0.000 0.640 124 A CB -0.745 18.323 19.000 0.112 0.000 0.811 124 A HN 0.880 nan 8.150 nan 0.000 0.451 125 E N 0.676 120.940 120.200 0.107 0.000 2.187 125 E HA -0.201 4.149 4.350 0.001 0.000 0.199 125 E C 1.408 178.047 176.600 0.064 0.000 1.004 125 E CA 1.766 58.218 56.400 0.087 0.000 0.813 125 E CB -0.457 29.316 29.700 0.122 0.000 0.736 125 E HN 0.824 nan 8.360 nan 0.000 0.468 126 I N -2.825 117.750 120.570 0.008 0.000 3.914 126 I HA 0.511 4.682 4.170 0.001 0.000 0.333 126 I C 0.488 176.548 176.117 -0.094 0.000 1.449 126 I CA -0.464 60.779 61.300 -0.095 0.000 1.135 126 I CB 0.252 38.030 38.000 -0.370 0.000 1.073 126 I HN 0.013 nan 8.210 nan 0.000 0.401 127 A N 1.807 124.610 122.820 -0.029 0.000 2.351 127 A HA 0.666 4.986 4.320 0.001 0.000 0.257 127 A C 0.073 177.639 177.584 -0.030 0.000 1.087 127 A CA -0.399 51.631 52.037 -0.012 0.000 0.798 127 A CB 0.504 19.528 19.000 0.041 0.000 1.033 127 A HN 0.329 nan 8.150 nan 0.000 0.488 128 R N 1.300 121.771 120.500 -0.049 0.000 2.604 128 R HA 0.399 4.739 4.340 0.001 0.000 0.287 128 R C -2.260 174.040 176.300 -0.000 0.000 0.970 128 R CA -2.353 53.709 56.100 -0.065 0.000 0.946 128 R CB 0.546 30.740 30.300 -0.177 0.000 1.127 128 R HN 0.414 nan 8.270 nan 0.000 0.473 129 P HA -0.065 nan 4.420 nan 0.000 0.221 129 P C -0.643 176.659 177.300 0.005 0.000 1.150 129 P CA 1.059 64.162 63.100 0.006 0.000 0.800 129 P CB 0.362 32.078 31.700 0.027 0.000 0.787 130 D N -3.576 116.833 120.400 0.015 0.000 2.779 130 D HA 0.065 4.705 4.640 0.001 0.000 0.331 130 D C -0.345 175.971 176.300 0.027 0.000 1.331 130 D CA -0.669 53.341 54.000 0.017 0.000 0.866 130 D CB -0.438 40.373 40.800 0.019 0.000 1.409 130 D HN -0.258 nan 8.370 nan 0.000 0.486 131 D N -0.777 119.641 120.400 0.029 0.000 2.392 131 D HA -0.101 4.539 4.640 0.001 0.000 0.228 131 D C 1.268 177.593 176.300 0.042 0.000 1.003 131 D CA 0.972 54.995 54.000 0.039 0.000 0.917 131 D CB -0.426 40.396 40.800 0.037 0.000 0.890 131 D HN 0.300 nan 8.370 nan 0.000 0.532 132 S N -0.633 115.090 115.700 0.038 0.000 2.527 132 S HA -0.023 4.447 4.470 0.001 0.000 0.222 132 S C 0.865 175.493 174.600 0.048 0.000 0.985 132 S CA -0.532 57.691 58.200 0.038 0.000 0.921 132 S CB -0.461 62.758 63.200 0.032 0.000 0.772 132 S HN 0.234 nan 8.310 nan 0.000 0.529 133 L N 3.321 124.578 121.223 0.057 0.000 2.356 133 L HA 0.377 4.718 4.340 0.001 0.000 0.282 133 L C 0.169 177.089 176.870 0.083 0.000 1.132 133 L CA -0.261 54.623 54.840 0.074 0.000 0.923 133 L CB 0.030 42.140 42.059 0.086 0.000 1.278 133 L HN 0.272 nan 8.230 nan 0.000 0.436 134 E N 6.208 126.453 120.200 0.075 0.000 2.585 134 E HA 0.042 4.392 4.350 0.001 0.000 0.252 134 E C -2.115 174.544 176.600 0.099 0.000 0.981 134 E CA -1.283 55.162 56.400 0.074 0.000 0.943 134 E CB 0.542 30.270 29.700 0.047 0.000 0.923 134 E HN 0.434 nan 8.360 nan 0.000 0.486 135 P HA -0.042 nan 4.420 nan 0.000 0.272 135 P C -0.032 177.349 177.300 0.135 0.000 1.230 135 P CA -0.177 63.011 63.100 0.145 0.000 0.788 135 P CB 0.376 32.152 31.700 0.126 0.000 0.949 136 F N 1.598 121.564 119.950 0.027 0.000 2.065 136 F HA -0.237 4.290 4.527 0.001 0.000 0.298 136 F C 2.011 177.769 175.800 -0.071 0.000 1.112 136 F CA 1.568 59.522 58.000 -0.077 0.000 1.212 136 F CB -0.766 38.069 39.000 -0.275 0.000 0.975 136 F HN 0.204 nan 8.300 nan 0.000 0.476 137 F N 1.361 121.256 119.950 -0.091 0.000 2.202 137 F HA -0.191 4.336 4.527 0.001 0.000 0.301 137 F C 1.995 177.692 175.800 -0.172 0.000 1.082 137 F CA 2.191 60.093 58.000 -0.163 0.000 1.313 137 F CB -0.695 38.290 39.000 -0.025 0.000 1.024 137 F HN 0.041 nan 8.300 nan 0.000 0.495 138 D N -1.140 119.263 120.400 0.005 0.000 2.117 138 D HA -0.160 4.480 4.640 0.001 0.000 0.197 138 D C 2.371 178.580 176.300 -0.151 0.000 0.987 138 D CA 1.603 55.597 54.000 -0.010 0.000 0.829 138 D CB -0.154 40.684 40.800 0.062 0.000 0.961 138 D HN 0.147 nan 8.370 nan 0.000 0.460 139 S N 0.204 115.762 115.700 -0.235 0.000 2.368 139 S HA -0.112 4.359 4.470 0.001 0.000 0.224 139 S C 1.782 176.144 174.600 -0.398 0.000 1.029 139 S CA 0.321 58.357 58.200 -0.273 0.000 0.988 139 S CB -0.273 62.763 63.200 -0.274 0.000 0.838 139 S HN 0.182 nan 8.310 nan 0.000 0.462 140 L N 2.100 122.925 121.223 -0.663 0.000 1.989 140 L HA -0.079 4.262 4.340 0.001 0.000 0.211 140 L C 2.189 178.777 176.870 -0.469 0.000 1.071 140 L CA 1.727 56.156 54.840 -0.686 0.000 0.749 140 L CB -0.772 40.691 42.059 -0.993 0.000 0.890 140 L HN 0.138 nan 8.230 nan 0.000 0.431 141 V N -0.343 119.297 119.914 -0.456 0.000 2.343 141 V HA -0.280 3.840 4.120 0.001 0.000 0.247 141 V C 2.563 178.571 176.094 -0.143 0.000 1.051 141 V CA 2.104 64.252 62.300 -0.254 0.000 1.036 141 V CB -0.691 31.048 31.823 -0.140 0.000 0.654 141 V HN 0.470 nan 8.190 nan 0.000 0.451 142 K N -0.347 119.970 120.400 -0.137 0.000 2.155 142 K HA -0.122 4.199 4.320 0.001 0.000 0.203 142 K C 2.036 178.573 176.600 -0.105 0.000 1.052 142 K CA 1.140 57.375 56.287 -0.087 0.000 0.948 142 K CB -0.099 32.360 32.500 -0.068 0.000 0.728 142 K HN 0.527 nan 8.250 nan 0.000 0.448 143 Q N 0.125 119.832 119.800 -0.155 0.000 2.392 143 Q HA 0.010 4.350 4.340 0.001 0.000 0.203 143 Q C 0.505 176.384 176.000 -0.202 0.000 0.917 143 Q CA 0.508 56.217 55.803 -0.158 0.000 0.939 143 Q CB 0.882 29.525 28.738 -0.158 0.000 1.063 143 Q HN 0.306 nan 8.270 nan 0.000 0.516 144 T N -4.364 110.056 114.554 -0.222 0.000 2.669 144 T HA 0.266 4.616 4.350 0.001 0.000 0.283 144 T C -0.119 174.441 174.700 -0.234 0.000 1.019 144 T CA -0.765 61.163 62.100 -0.287 0.000 1.039 144 T CB 0.805 69.546 68.868 -0.212 0.000 1.374 144 T HN 0.116 nan 8.240 nan 0.000 0.523 145 H N -0.977 118.062 119.070 -0.052 0.000 2.505 145 H HA 0.482 5.039 4.556 0.001 0.000 0.289 145 H C 0.041 175.353 175.328 -0.026 0.000 1.052 145 H CA -0.558 55.471 56.048 -0.032 0.000 1.156 145 H CB 0.352 30.104 29.762 -0.018 0.000 1.507 145 H HN 0.204 nan 8.280 nan 0.000 0.548 146 V N 3.386 123.317 119.914 0.027 0.000 2.485 146 V HA 0.012 4.133 4.120 0.001 0.000 0.287 146 V C -1.765 174.356 176.094 0.045 0.000 1.022 146 V CA -1.392 60.916 62.300 0.014 0.000 1.067 146 V CB 0.519 32.295 31.823 -0.077 0.000 0.967 146 V HN 0.197 nan 8.190 nan 0.000 0.479 147 P HA 0.012 nan 4.420 nan 0.000 0.268 147 P C -0.015 177.406 177.300 0.202 0.000 1.208 147 P CA -0.123 63.052 63.100 0.124 0.000 0.777 147 P CB 0.295 32.066 31.700 0.120 0.000 0.875 148 N N 2.916 121.742 118.700 0.211 0.000 3.103 148 N HA 0.202 4.942 4.740 0.001 0.000 0.305 148 N C -0.778 174.944 175.510 0.353 0.000 1.232 148 N CA 0.082 53.336 53.050 0.339 0.000 1.190 148 N CB -1.258 37.378 38.487 0.247 0.000 1.461 148 N HN 0.335 nan 8.380 nan 0.000 0.538 149 L N -1.056 120.425 121.223 0.430 0.000 2.866 149 L HA 0.667 5.008 4.340 0.001 0.000 0.262 149 L C -1.808 175.220 176.870 0.264 0.000 0.986 149 L CA -1.152 53.799 54.840 0.186 0.000 0.925 149 L CB 1.012 43.116 42.059 0.075 0.000 1.484 149 L HN 0.016 nan 8.230 nan 0.000 0.414 150 F N -0.016 119.903 119.950 -0.051 0.000 2.662 150 F HA 0.945 5.472 4.527 0.000 0.000 0.312 150 F C -0.889 174.895 175.800 -0.026 0.000 1.113 150 F CA -0.231 57.745 58.000 -0.040 0.000 0.951 150 F CB 1.576 40.452 39.000 -0.206 0.000 1.344 150 F HN 0.741 nan 8.300 nan 0.000 0.462 151 S N 1.497 117.307 115.700 0.184 0.000 2.549 151 S HA 0.867 5.337 4.470 0.001 0.000 0.280 151 S C -1.629 173.078 174.600 0.177 0.000 1.109 151 S CA -0.826 57.372 58.200 -0.004 0.000 0.905 151 S CB 1.932 64.985 63.200 -0.245 0.000 1.081 151 S HN 0.878 nan 8.310 nan 0.000 0.477 152 L N 1.684 122.972 121.223 0.109 0.000 2.385 152 L HA 0.580 4.921 4.340 0.001 0.000 0.273 152 L C -0.510 176.486 176.870 0.209 0.000 0.990 152 L CA -0.406 54.532 54.840 0.163 0.000 0.821 152 L CB 2.148 44.286 42.059 0.133 0.000 1.279 152 L HN 0.785 nan 8.230 nan 0.000 0.412 153 Q N 4.628 124.549 119.800 0.201 0.000 2.363 153 Q HA 0.500 4.840 4.340 0.001 0.000 0.265 153 Q C -1.695 174.274 176.000 -0.052 0.000 1.032 153 Q CA -0.544 55.354 55.803 0.158 0.000 0.746 153 Q CB 1.359 30.166 28.738 0.116 0.000 1.237 153 Q HN 0.609 nan 8.270 nan 0.000 0.475 154 L N 3.409 124.532 121.223 -0.166 0.000 2.275 154 L HA 0.514 4.855 4.340 0.001 0.000 0.288 154 L C -0.656 176.067 176.870 -0.245 0.000 1.046 154 L CA -0.877 53.671 54.840 -0.487 0.000 0.805 154 L CB 1.330 42.920 42.059 -0.781 0.000 1.193 154 L HN 0.662 nan 8.230 nan 0.000 0.426 155 c N 2.831 121.358 118.600 -0.122 0.000 2.271 155 c HA 0.589 5.159 4.570 0.001 0.000 0.323 155 c C 0.960 175.114 174.090 0.107 0.000 1.245 155 c CA -0.902 55.435 56.329 0.013 0.000 1.548 155 c CB 0.383 42.898 42.510 0.009 0.000 2.214 155 c HN 0.925 nan 8.230 nan 0.000 0.477 156 G N 1.683 110.518 108.800 0.059 0.000 2.372 156 G HA2 0.487 4.447 3.960 0.001 0.000 0.283 156 G HA3 0.487 4.447 3.960 0.001 0.000 0.283 156 G C 0.731 175.571 174.900 -0.099 0.000 1.177 156 G CA 0.150 45.266 45.100 0.027 0.000 0.842 156 G HN 0.994 nan 8.290 nan 0.000 0.503 157 A N 1.101 123.776 122.820 -0.241 0.000 2.014 157 A HA 0.403 4.723 4.320 0.001 0.000 0.218 157 A C 2.157 179.449 177.584 -0.487 0.000 1.163 157 A CA 1.693 53.419 52.037 -0.518 0.000 0.652 157 A CB -0.484 17.908 19.000 -1.013 0.000 0.808 157 A HN 2.287 nan 8.150 nan 0.000 0.449 158 G N -2.438 106.206 108.800 -0.261 0.000 2.175 158 G HA2 -0.200 3.760 3.960 0.001 0.000 0.244 158 G HA3 -0.200 3.760 3.960 0.001 0.000 0.244 158 G C 0.109 175.132 174.900 0.205 0.000 0.982 158 G CA 0.452 45.554 45.100 0.005 0.000 0.641 158 G HN 1.480 nan 8.290 nan 0.000 0.527 159 F N -1.607 118.389 119.950 0.077 0.000 2.686 159 F HA 0.824 5.352 4.527 0.001 0.000 0.311 159 F C -2.671 173.136 175.800 0.012 0.000 1.128 159 F CA -2.644 55.386 58.000 0.049 0.000 0.946 159 F CB 0.491 39.516 39.000 0.041 0.000 1.336 159 F HN -0.008 nan 8.300 nan 0.000 0.457 160 P HA 0.393 nan 4.420 nan 0.000 0.275 160 P C -1.257 176.122 177.300 0.132 0.000 1.228 160 P CA -0.129 63.016 63.100 0.074 0.000 0.786 160 P CB 1.694 33.420 31.700 0.044 0.000 0.927 161 L N 2.648 123.890 121.223 0.032 0.000 2.341 161 L HA 0.382 4.722 4.340 0.001 0.000 0.278 161 L C 1.261 178.149 176.870 0.031 0.000 1.005 161 L CA -0.818 54.051 54.840 0.048 0.000 0.818 161 L CB 1.486 43.532 42.059 -0.023 0.000 1.259 161 L HN 0.474 nan 8.230 nan 0.000 0.418 162 N N 1.420 120.146 118.700 0.044 0.000 2.327 162 N HA 0.011 4.751 4.740 0.001 0.000 0.257 162 N C 0.553 176.072 175.510 0.014 0.000 1.281 162 N CA -0.662 52.401 53.050 0.022 0.000 0.942 162 N CB 0.880 39.381 38.487 0.023 0.000 1.199 162 N HN 0.591 nan 8.380 nan 0.000 0.532 163 Q N 0.570 120.374 119.800 0.007 0.000 2.061 163 Q HA -0.208 4.132 4.340 0.001 0.000 0.204 163 Q C 2.109 178.118 176.000 0.015 0.000 0.984 163 Q CA 2.840 58.647 55.803 0.007 0.000 0.846 163 Q CB -0.471 28.267 28.738 -0.000 0.000 0.902 163 Q HN 0.787 nan 8.270 nan 0.000 0.421 164 S N -0.714 114.994 115.700 0.014 0.000 2.402 164 S HA -0.154 4.316 4.470 0.001 0.000 0.229 164 S C 1.751 176.365 174.600 0.023 0.000 1.021 164 S CA 1.141 59.350 58.200 0.016 0.000 0.974 164 S CB -0.383 62.824 63.200 0.011 0.000 0.800 164 S HN 0.526 nan 8.310 nan 0.000 0.484 165 E N 0.903 121.121 120.200 0.029 0.000 2.072 165 E HA -0.060 4.290 4.350 0.001 0.000 0.191 165 E C 2.150 178.766 176.600 0.027 0.000 0.985 165 E CA 1.336 57.759 56.400 0.038 0.000 0.801 165 E CB -0.323 29.415 29.700 0.063 0.000 0.750 165 E HN 0.448 nan 8.360 nan 0.000 0.452 166 V N 1.429 121.354 119.914 0.018 0.000 2.427 166 V HA -0.225 3.896 4.120 0.001 0.000 0.248 166 V C 2.265 178.376 176.094 0.029 0.000 1.051 166 V CA 1.308 63.612 62.300 0.006 0.000 1.048 166 V CB -0.446 31.380 31.823 0.004 0.000 0.666 166 V HN 0.254 nan 8.190 nan 0.000 0.456 167 L N 0.263 121.514 121.223 0.046 0.000 2.141 167 L HA -0.006 4.335 4.340 0.001 0.000 0.209 167 L C 2.150 179.046 176.870 0.043 0.000 1.094 167 L CA 1.351 56.230 54.840 0.065 0.000 0.763 167 L CB -0.449 41.643 42.059 0.055 0.000 0.908 167 L HN 0.358 nan 8.230 nan 0.000 0.437 168 A N -0.685 122.152 122.820 0.027 0.000 2.532 168 A HA 0.308 4.628 4.320 0.001 0.000 0.273 168 A C 0.526 178.117 177.584 0.012 0.000 1.342 168 A CA 0.083 52.131 52.037 0.019 0.000 0.929 168 A CB -0.312 18.699 19.000 0.019 0.000 1.051 168 A HN 0.351 nan 8.150 nan 0.000 0.521 169 S N -1.747 113.955 115.700 0.005 0.000 2.627 169 S HA 0.668 5.138 4.470 0.001 0.000 0.283 169 S C -0.680 173.906 174.600 -0.023 0.000 1.127 169 S CA -0.700 57.497 58.200 -0.004 0.000 0.863 169 S CB 1.404 64.606 63.200 0.002 0.000 1.121 169 S HN 0.161 nan 8.310 nan 0.000 0.479 170 V N 1.710 121.610 119.914 -0.023 0.000 2.530 170 V HA 0.508 4.629 4.120 0.001 0.000 0.282 170 V C 1.395 177.479 176.094 -0.016 0.000 1.048 170 V CA 0.454 62.735 62.300 -0.032 0.000 0.997 170 V CB 1.005 32.811 31.823 -0.029 0.000 0.987 170 V HN 1.205 nan 8.190 nan 0.000 0.477 171 G N 2.438 111.232 108.800 -0.010 0.000 2.833 171 G HA2 0.573 4.533 3.960 0.001 0.000 0.210 171 G HA3 0.573 4.533 3.960 0.001 0.000 0.210 171 G C 0.497 175.470 174.900 0.122 0.000 1.139 171 G CA 0.624 45.784 45.100 0.100 0.000 0.771 171 G HN 1.272 nan 8.290 nan 0.000 0.535 172 G N -1.071 107.740 108.800 0.019 0.000 2.350 172 G HA2 0.400 4.360 3.960 0.001 0.000 0.276 172 G HA3 0.400 4.360 3.960 0.001 0.000 0.276 172 G C -1.437 173.452 174.900 -0.018 0.000 1.313 172 G CA -0.036 45.050 45.100 -0.024 0.000 0.903 172 G HN 0.618 nan 8.290 nan 0.000 0.490 173 S N -0.411 115.288 115.700 -0.002 0.000 2.541 173 S HA 0.722 5.192 4.470 0.001 0.000 0.280 173 S C -0.547 174.098 174.600 0.075 0.000 1.112 173 S CA -0.457 57.765 58.200 0.037 0.000 0.925 173 S CB 1.740 64.972 63.200 0.054 0.000 1.067 173 S HN 0.890 nan 8.310 nan 0.000 0.479 174 M N 4.361 124.008 119.600 0.077 0.000 2.046 174 M HA 0.481 4.961 4.480 0.001 0.000 0.309 174 M C -1.804 174.580 176.300 0.140 0.000 0.935 174 M CA -0.662 54.698 55.300 0.100 0.000 0.915 174 M CB 0.266 32.881 32.600 0.025 0.000 1.474 174 M HN 0.451 nan 8.290 nan 0.000 0.415 175 I N 6.569 127.260 120.570 0.202 0.000 2.312 175 I HA 0.275 4.446 4.170 0.001 0.000 0.291 175 I C -0.173 176.089 176.117 0.242 0.000 1.031 175 I CA -0.310 61.113 61.300 0.205 0.000 1.293 175 I CB 0.435 38.578 38.000 0.239 0.000 1.403 175 I HN 0.729 nan 8.210 nan 0.000 0.484 176 I N 5.531 126.235 120.570 0.223 0.000 2.304 176 I HA 0.391 4.561 4.170 0.001 0.000 0.291 176 I C 1.129 177.407 176.117 0.269 0.000 1.018 176 I CA 0.060 61.539 61.300 0.299 0.000 1.260 176 I CB 1.112 39.260 38.000 0.246 0.000 1.390 176 I HN 0.871 nan 8.210 nan 0.000 0.475 177 G N 3.928 112.935 108.800 0.345 0.000 2.176 177 G HA2 -0.085 3.875 3.960 0.001 0.000 0.232 177 G HA3 -0.085 3.875 3.960 0.001 0.000 0.232 177 G C 0.207 175.219 174.900 0.188 0.000 0.986 177 G CA -0.250 45.001 45.100 0.252 0.000 0.643 177 G HN 1.125 nan 8.290 nan 0.000 0.522 178 G N -1.194 107.718 108.800 0.188 0.000 2.494 178 G HA2 0.633 4.593 3.960 0.001 0.000 0.308 178 G HA3 0.633 4.593 3.960 0.001 0.000 0.308 178 G C -1.639 173.366 174.900 0.175 0.000 1.263 178 G CA -0.319 44.872 45.100 0.152 0.000 0.840 178 G HN 0.782 nan 8.290 nan 0.000 0.479 179 I N 0.844 121.532 120.570 0.197 0.000 2.545 179 I HA 0.356 4.526 4.170 0.001 0.000 0.292 179 I C -1.404 174.900 176.117 0.311 0.000 1.040 179 I CA -0.648 60.846 61.300 0.324 0.000 1.068 179 I CB 2.447 40.651 38.000 0.341 0.000 1.251 179 I HN 0.383 nan 8.210 nan 0.000 0.424 180 D N 4.929 125.546 120.400 0.362 0.000 2.381 180 D HA 0.241 4.881 4.640 0.001 0.000 0.235 180 D C 0.685 177.121 176.300 0.226 0.000 1.068 180 D CA -0.330 53.768 54.000 0.163 0.000 0.832 180 D CB 0.967 41.808 40.800 0.069 0.000 1.101 180 D HN 0.637 nan 8.370 nan 0.000 0.515 181 H N 1.232 120.333 119.070 0.052 0.000 2.543 181 H HA -0.101 4.455 4.556 0.001 0.000 0.286 181 H C 1.958 177.095 175.328 -0.317 0.000 1.037 181 H CA 0.847 56.804 56.048 -0.152 0.000 1.250 181 H CB 0.539 30.212 29.762 -0.148 0.000 1.373 181 H HN 0.317 nan 8.280 nan 0.000 0.580 182 S N 0.578 116.231 115.700 -0.079 0.000 2.522 182 S HA -0.003 4.467 4.470 0.001 0.000 0.227 182 S C 1.691 176.192 174.600 -0.165 0.000 0.986 182 S CA 0.193 58.320 58.200 -0.122 0.000 0.929 182 S CB -0.188 62.965 63.200 -0.077 0.000 0.769 182 S HN 0.348 nan 8.310 nan 0.000 0.529 183 L N 0.359 121.437 121.223 -0.240 0.000 2.558 183 L HA 0.308 4.649 4.340 0.001 0.000 0.225 183 L C 0.451 177.197 176.870 -0.206 0.000 1.128 183 L CA -0.135 54.497 54.840 -0.346 0.000 0.868 183 L CB -0.364 41.220 42.059 -0.792 0.000 1.006 183 L HN 0.589 nan 8.230 nan 0.000 0.454 184 Y N -2.493 117.657 120.300 -0.250 0.000 2.655 184 Y HA 0.692 5.243 4.550 0.001 0.000 0.336 184 Y C -0.407 175.477 175.900 -0.027 0.000 1.154 184 Y CA -1.549 56.505 58.100 -0.076 0.000 1.055 184 Y CB 0.920 39.405 38.460 0.043 0.000 1.295 184 Y HN -0.113 nan 8.280 nan 0.000 0.465 185 T N -1.216 113.410 114.554 0.119 0.000 2.916 185 T HA 0.793 5.143 4.350 0.001 0.000 0.292 185 T C 0.348 175.145 174.700 0.161 0.000 1.064 185 T CA -0.307 61.796 62.100 0.006 0.000 1.011 185 T CB 1.099 69.978 68.868 0.019 0.000 1.152 185 T HN 2.365 nan 8.240 nan 0.000 0.510 186 G N 1.478 110.328 108.800 0.083 0.000 2.645 186 G HA2 0.055 4.016 3.960 0.001 0.000 0.239 186 G HA3 0.055 4.016 3.960 0.001 0.000 0.239 186 G C -0.048 174.968 174.900 0.194 0.000 1.331 186 G CA -0.159 45.018 45.100 0.128 0.000 0.890 186 G HN 2.033 nan 8.290 nan 0.000 0.572 187 S N -1.083 114.713 115.700 0.160 0.000 2.690 187 S HA 0.784 5.254 4.470 0.001 0.000 0.291 187 S C 0.004 174.593 174.600 -0.019 0.000 1.138 187 S CA -0.857 57.382 58.200 0.064 0.000 1.013 187 S CB 2.015 65.162 63.200 -0.090 0.000 1.053 187 S HN 0.903 nan 8.310 nan 0.000 0.539 188 L N 1.251 122.335 121.223 -0.232 0.000 2.292 188 L HA 0.433 4.774 4.340 0.001 0.000 0.284 188 L C -1.176 175.309 176.870 -0.642 0.000 1.065 188 L CA -0.417 54.152 54.840 -0.452 0.000 0.806 188 L CB 0.611 42.316 42.059 -0.588 0.000 1.175 188 L HN 0.720 nan 8.230 nan 0.000 0.431 189 W N 2.821 123.711 121.300 -0.683 0.000 2.529 189 W HA 0.445 5.105 4.660 0.001 0.000 0.321 189 W C -0.707 175.231 176.519 -0.968 0.000 1.047 189 W CA -0.222 56.579 57.345 -0.906 0.000 1.216 189 W CB 1.116 29.674 29.460 -1.503 0.000 1.357 189 W HN 0.216 nan 8.180 nan 0.000 0.489 190 Y N 1.593 121.722 120.300 -0.285 0.000 2.387 190 Y HA 0.542 5.093 4.550 0.001 0.000 0.336 190 Y C 0.618 176.706 175.900 0.313 0.000 1.067 190 Y CA -0.729 57.366 58.100 -0.008 0.000 1.114 190 Y CB 2.069 40.498 38.460 -0.052 0.000 1.208 190 Y HN 0.152 nan 8.280 nan 0.000 0.458 191 T N 4.316 119.206 114.554 0.559 0.000 2.885 191 T HA 0.522 4.872 4.350 0.001 0.000 0.285 191 T C -2.871 172.010 174.700 0.302 0.000 1.019 191 T CA -2.651 59.738 62.100 0.482 0.000 1.010 191 T CB 1.141 70.249 68.868 0.402 0.000 1.022 191 T HN 0.247 nan 8.240 nan 0.000 0.466 192 P HA 0.321 nan 4.420 nan 0.000 0.271 192 P C -0.578 176.829 177.300 0.178 0.000 1.218 192 P CA -0.258 62.946 63.100 0.173 0.000 0.780 192 P CB 0.331 32.112 31.700 0.135 0.000 0.901 193 I N 3.528 124.203 120.570 0.176 0.000 2.363 193 I HA 0.152 4.322 4.170 0.001 0.000 0.292 193 I C 1.995 178.211 176.117 0.165 0.000 1.075 193 I CA -0.092 61.336 61.300 0.213 0.000 1.333 193 I CB 0.488 38.640 38.000 0.253 0.000 1.415 193 I HN 0.445 nan 8.210 nan 0.000 0.502 194 R N 5.440 126.050 120.500 0.183 0.000 2.083 194 R HA -0.017 4.323 4.340 0.001 0.000 0.237 194 R C 0.791 177.157 176.300 0.111 0.000 1.137 194 R CA 1.465 57.654 56.100 0.148 0.000 0.951 194 R CB 0.298 30.706 30.300 0.181 0.000 0.851 194 R HN 0.544 nan 8.270 nan 0.000 0.434 195 R N 0.094 120.695 120.500 0.168 0.000 2.626 195 R HA 0.130 4.470 4.340 0.001 0.000 0.274 195 R C -1.515 174.876 176.300 0.151 0.000 1.031 195 R CA -0.471 55.672 56.100 0.072 0.000 0.898 195 R CB 1.875 32.127 30.300 -0.080 0.000 1.222 195 R HN 0.120 nan 8.270 nan 0.000 0.455 196 E N 4.186 124.313 120.200 -0.122 0.000 1.861 196 E HA 0.085 4.435 4.350 0.001 0.000 0.263 196 E C -0.048 176.474 176.600 -0.130 0.000 1.137 196 E CA 0.015 56.095 56.400 -0.532 0.000 0.944 196 E CB 0.317 29.366 29.700 -1.085 0.000 1.092 196 E HN 0.452 nan 8.360 nan 0.000 0.420 197 W N 1.983 123.214 121.300 -0.114 0.000 4.558 197 W HA 0.182 4.843 4.660 0.000 0.000 0.167 197 W C -0.422 176.078 176.519 -0.032 0.000 3.435 197 W CA -0.251 57.069 57.345 -0.042 0.000 1.301 197 W CB -0.412 29.017 29.460 -0.052 0.000 2.030 197 W HN 0.074 nan 8.180 nan 0.000 0.464 198 Y N 0.560 120.560 120.300 -0.500 0.000 2.344 198 Y HA 0.334 4.885 4.550 0.001 0.000 0.330 198 Y C -0.117 175.676 175.900 -0.180 0.000 1.330 198 Y CA -0.351 57.493 58.100 -0.426 0.000 1.479 198 Y CB 0.128 38.191 38.460 -0.661 0.000 1.428 198 Y HN -0.151 nan 8.280 nan 0.000 0.544 199 Y N 1.061 121.544 120.300 0.305 0.000 2.632 199 Y HA 0.110 4.660 4.550 0.001 0.000 0.336 199 Y C 0.291 176.342 175.900 0.250 0.000 1.237 199 Y CA -0.308 57.998 58.100 0.344 0.000 1.595 199 Y CB -0.183 38.511 38.460 0.390 0.000 1.508 199 Y HN 0.403 nan 8.280 nan 0.000 0.480 200 E N 2.974 123.373 120.200 0.332 0.000 2.259 200 E HA 0.466 4.817 4.350 0.001 0.000 0.281 200 E C -0.810 175.949 176.600 0.265 0.000 1.027 200 E CA -0.604 55.968 56.400 0.287 0.000 0.838 200 E CB 0.850 30.810 29.700 0.433 0.000 1.066 200 E HN 0.412 nan 8.360 nan 0.000 0.401 201 V N 1.631 121.668 119.914 0.204 0.000 3.155 201 V HA 0.636 4.757 4.120 0.001 0.000 0.313 201 V C -0.467 175.702 176.094 0.125 0.000 1.162 201 V CA -1.019 61.380 62.300 0.165 0.000 1.048 201 V CB 1.639 33.551 31.823 0.149 0.000 1.092 201 V HN 0.639 nan 8.190 nan 0.000 0.447 202 I N 1.692 122.314 120.570 0.088 0.000 2.410 202 I HA 0.479 4.650 4.170 0.001 0.000 0.286 202 I C -0.716 175.410 176.117 0.014 0.000 1.009 202 I CA -0.389 60.955 61.300 0.073 0.000 1.111 202 I CB 1.755 39.806 38.000 0.085 0.000 1.262 202 I HN 0.496 nan 8.210 nan 0.000 0.443 203 I N 6.752 127.338 120.570 0.027 0.000 2.342 203 I HA 0.116 4.287 4.170 0.001 0.000 0.291 203 I C 1.100 177.254 176.117 0.061 0.000 1.010 203 I CA -0.218 61.066 61.300 -0.027 0.000 1.308 203 I CB 1.636 39.608 38.000 -0.047 0.000 1.400 203 I HN 0.496 nan 8.210 nan 0.000 0.488 204 V N 2.975 122.893 119.914 0.006 0.000 3.605 204 V HA 0.426 4.547 4.120 0.001 0.000 0.284 204 V C 0.433 176.545 176.094 0.030 0.000 1.386 204 V CA 0.021 62.353 62.300 0.054 0.000 1.053 204 V CB -0.063 31.761 31.823 0.002 0.000 0.857 204 V HN 0.872 nan 8.190 nan 0.000 0.436 205 R N -0.387 120.055 120.500 -0.096 0.000 2.664 205 R HA 0.668 5.008 4.340 0.001 0.000 0.260 205 R C -2.493 173.608 176.300 -0.332 0.000 1.062 205 R CA -0.344 55.617 56.100 -0.232 0.000 0.902 205 R CB 2.561 32.487 30.300 -0.623 0.000 1.258 205 R HN 0.058 nan 8.270 nan 0.000 0.465 206 V N 2.719 122.390 119.914 -0.405 0.000 2.709 206 V HA 0.499 4.619 4.120 0.001 0.000 0.308 206 V C -0.821 175.188 176.094 -0.142 0.000 1.062 206 V CA -0.722 61.371 62.300 -0.345 0.000 0.901 206 V CB 2.068 33.519 31.823 -0.620 0.000 1.003 206 V HN 0.795 nan 8.190 nan 0.000 0.425 207 E N 4.136 124.303 120.200 -0.055 0.000 2.288 207 E HA 0.612 4.962 4.350 0.001 0.000 0.268 207 E C -1.524 175.071 176.600 -0.008 0.000 0.885 207 E CA -0.860 55.532 56.400 -0.014 0.000 0.767 207 E CB 2.738 32.463 29.700 0.042 0.000 1.220 207 E HN 0.366 nan 8.360 nan 0.000 0.427 208 I N 2.536 123.109 120.570 0.006 0.000 2.411 208 I HA 0.193 4.364 4.170 0.001 0.000 0.284 208 I C 0.151 176.298 176.117 0.050 0.000 1.012 208 I CA -0.360 60.958 61.300 0.030 0.000 1.119 208 I CB 0.387 38.398 38.000 0.018 0.000 1.261 208 I HN 0.766 nan 8.210 nan 0.000 0.448 209 N N 4.751 123.496 118.700 0.075 0.000 2.725 209 N HA -0.239 4.502 4.740 0.001 0.000 0.251 209 N C 1.191 176.731 175.510 0.050 0.000 1.031 209 N CA 0.605 53.700 53.050 0.075 0.000 0.720 209 N CB -0.359 38.177 38.487 0.081 0.000 0.930 209 N HN 1.143 nan 8.380 nan 0.000 0.543 210 G N -0.233 108.593 108.800 0.043 0.000 2.245 210 G HA2 -0.396 3.565 3.960 0.001 0.000 0.264 210 G HA3 -0.396 3.565 3.960 0.001 0.000 0.264 210 G C -0.082 174.828 174.900 0.016 0.000 0.985 210 G CA 0.754 45.875 45.100 0.035 0.000 0.625 210 G HN 0.611 nan 8.290 nan 0.000 0.536 211 Q N 1.081 120.889 119.800 0.012 0.000 2.294 211 Q HA 0.438 4.778 4.340 0.001 0.000 0.257 211 Q C -0.428 175.563 176.000 -0.014 0.000 0.955 211 Q CA -0.594 55.208 55.803 -0.002 0.000 0.936 211 Q CB 0.580 29.318 28.738 0.001 0.000 1.188 211 Q HN 0.236 nan 8.270 nan 0.000 0.420 212 D N 3.687 124.069 120.400 -0.029 0.000 2.450 212 D HA -0.073 4.568 4.640 0.001 0.000 0.247 212 D C 0.652 176.945 176.300 -0.012 0.000 1.162 212 D CA -0.023 53.952 54.000 -0.041 0.000 0.879 212 D CB 0.917 41.680 40.800 -0.061 0.000 1.163 212 D HN 0.602 nan 8.370 nan 0.000 0.472 213 L N 4.102 125.330 121.223 0.010 0.000 2.275 213 L HA -0.028 4.312 4.340 0.001 0.000 0.215 213 L C 1.543 178.449 176.870 0.060 0.000 1.119 213 L CA 1.141 56.010 54.840 0.048 0.000 0.790 213 L CB -0.867 41.253 42.059 0.103 0.000 0.919 213 L HN 0.777 nan 8.230 nan 0.000 0.443 214 K N -0.394 120.042 120.400 0.060 0.000 3.096 214 K HA -0.235 4.085 4.320 0.001 0.000 0.266 214 K C -0.255 176.343 176.600 -0.003 0.000 1.043 214 K CA 0.448 56.747 56.287 0.020 0.000 0.758 214 K CB -0.948 31.546 32.500 -0.010 0.000 1.260 214 K HN 0.314 nan 8.250 nan 0.000 0.481 215 M N 0.418 120.018 119.600 0.000 0.000 2.528 215 M HA 0.171 4.651 4.480 0.001 0.000 0.318 215 M C 0.280 176.412 176.300 -0.281 0.000 1.195 215 M CA -0.756 54.446 55.300 -0.162 0.000 1.000 215 M CB 0.931 33.378 32.600 -0.256 0.000 1.615 215 M HN 0.071 nan 8.290 nan 0.000 0.469 216 D N 1.407 121.653 120.400 -0.257 0.000 2.472 216 D HA -0.028 4.612 4.640 0.001 0.000 0.248 216 D C 1.084 177.151 176.300 -0.389 0.000 1.174 216 D CA -0.074 53.791 54.000 -0.226 0.000 0.883 216 D CB 0.966 41.666 40.800 -0.167 0.000 1.149 216 D HN 0.890 nan 8.370 nan 0.000 0.488 217 C N 3.943 123.071 119.300 -0.287 0.000 2.409 217 C HA -0.058 4.402 4.460 0.001 0.000 0.288 217 C C 2.113 176.994 174.990 -0.183 0.000 1.395 217 C CA 0.000 58.847 59.018 -0.285 0.000 1.792 217 C CB -0.665 27.087 27.740 0.020 0.000 1.847 217 C HN 0.615 nan 8.230 nan 0.000 0.534 218 K N 0.810 121.143 120.400 -0.112 0.000 2.209 218 K HA -0.095 4.225 4.320 0.001 0.000 0.204 218 K C 2.158 178.750 176.600 -0.012 0.000 1.048 218 K CA 1.354 57.650 56.287 0.015 0.000 0.940 218 K CB -0.163 32.380 32.500 0.071 0.000 0.729 218 K HN 0.572 nan 8.250 nan 0.000 0.451 219 E N 0.162 120.250 120.200 -0.187 0.000 2.153 219 E HA -0.189 4.161 4.350 0.001 0.000 0.194 219 E C 1.753 178.340 176.600 -0.022 0.000 0.988 219 E CA 1.294 57.596 56.400 -0.163 0.000 0.811 219 E CB -0.258 29.269 29.700 -0.289 0.000 0.746 219 E HN 0.553 nan 8.360 nan 0.000 0.466 220 Y N 0.573 120.899 120.300 0.044 0.000 2.497 220 Y HA -0.026 4.524 4.550 0.001 0.000 0.292 220 Y C 1.452 177.377 175.900 0.042 0.000 1.137 220 Y CA 0.286 58.406 58.100 0.033 0.000 1.285 220 Y CB 0.203 38.667 38.460 0.006 0.000 0.991 220 Y HN 0.020 nan 8.280 nan 0.000 0.556 221 N N -1.121 117.697 118.700 0.197 0.000 2.238 221 N HA -0.045 4.695 4.740 0.001 0.000 0.235 221 N C -0.721 174.860 175.510 0.117 0.000 1.209 221 N CA -0.184 52.957 53.050 0.153 0.000 0.879 221 N CB 0.093 38.686 38.487 0.176 0.000 1.136 221 N HN 0.168 nan 8.380 nan 0.000 0.517 222 Y N 3.171 123.420 120.300 -0.086 0.000 2.828 222 Y HA -0.007 4.544 4.550 0.000 0.000 0.359 222 Y C 0.903 176.591 175.900 -0.353 0.000 1.258 222 Y CA 0.584 58.486 58.100 -0.329 0.000 1.652 222 Y CB -0.401 37.892 38.460 -0.279 0.000 1.232 222 Y HN 0.211 nan 8.280 nan 0.000 0.513 223 D N 1.837 121.804 120.400 -0.721 0.000 3.196 223 D HA -0.180 4.460 4.640 0.001 0.000 0.237 223 D C -0.958 175.368 176.300 0.044 0.000 0.807 223 D CA 1.887 55.623 54.000 -0.440 0.000 2.019 223 D CB -1.123 39.366 40.800 -0.517 0.000 1.261 223 D HN 0.702 nan 8.370 nan 0.000 0.608 224 K N -1.104 119.289 120.400 -0.012 0.000 2.711 224 K HA 0.695 5.016 4.320 0.001 0.000 0.294 224 K C -1.694 174.908 176.600 0.004 0.000 1.037 224 K CA -0.819 55.518 56.287 0.084 0.000 0.858 224 K CB 1.339 33.898 32.500 0.099 0.000 1.521 224 K HN 0.069 nan 8.250 nan 0.000 0.386 225 S N 0.983 116.707 115.700 0.040 0.000 2.647 225 S HA 0.610 5.080 4.470 0.001 0.000 0.300 225 S C -0.541 174.075 174.600 0.025 0.000 1.129 225 S CA -0.845 57.368 58.200 0.022 0.000 1.029 225 S CB 0.474 63.709 63.200 0.058 0.000 1.007 225 S HN 0.556 nan 8.310 nan 0.000 0.484 226 I N -0.396 120.166 120.570 -0.013 0.000 3.002 226 I HA 0.816 4.986 4.170 0.001 0.000 0.310 226 I C -1.159 175.029 176.117 0.119 0.000 1.087 226 I CA -1.295 60.029 61.300 0.042 0.000 1.017 226 I CB 1.819 39.760 38.000 -0.098 0.000 1.226 226 I HN 0.233 nan 8.210 nan 0.000 0.443 227 V N 2.464 122.518 119.914 0.233 0.000 2.370 227 V HA 0.405 4.525 4.120 0.001 0.000 0.279 227 V C -0.977 175.286 176.094 0.282 0.000 1.029 227 V CA 0.041 62.497 62.300 0.261 0.000 0.870 227 V CB 0.946 32.943 31.823 0.290 0.000 0.984 227 V HN 0.761 nan 8.190 nan 0.000 0.451 228 D N 2.749 123.267 120.400 0.197 0.000 2.476 228 D HA 0.253 4.893 4.640 0.001 0.000 0.251 228 D C 1.007 177.378 176.300 0.118 0.000 1.291 228 D CA -0.146 53.950 54.000 0.160 0.000 0.939 228 D CB 1.993 42.864 40.800 0.120 0.000 1.221 228 D HN 0.465 nan 8.370 nan 0.000 0.567 229 S N 1.434 117.187 115.700 0.088 0.000 2.547 229 S HA 0.029 4.499 4.470 0.001 0.000 0.235 229 S C 1.698 176.329 174.600 0.051 0.000 0.980 229 S CA 0.488 58.720 58.200 0.053 0.000 0.941 229 S CB 0.122 63.313 63.200 -0.016 0.000 0.763 229 S HN 0.421 nan 8.310 nan 0.000 0.532 230 G N 0.222 109.042 108.800 0.034 0.000 3.189 230 G HA2 0.327 4.287 3.960 0.001 0.000 0.225 230 G HA3 0.327 4.287 3.960 0.001 0.000 0.225 230 G C 0.005 174.916 174.900 0.019 0.000 1.159 230 G CA -0.153 44.944 45.100 -0.005 0.000 0.763 230 G HN 0.456 nan 8.290 nan 0.000 0.549 231 T N -0.211 114.375 114.554 0.052 0.000 2.807 231 T HA 0.380 4.730 4.350 0.001 0.000 0.279 231 T C 1.156 175.895 174.700 0.066 0.000 0.993 231 T CA -0.345 61.785 62.100 0.049 0.000 0.970 231 T CB 2.095 70.990 68.868 0.044 0.000 0.950 231 T HN -0.062 nan 8.240 nan 0.000 0.441 232 T N 3.093 117.681 114.554 0.057 0.000 2.732 232 T HA 0.005 4.356 4.350 0.001 0.000 0.261 232 T C 1.133 175.867 174.700 0.057 0.000 1.040 232 T CA 0.919 63.059 62.100 0.068 0.000 1.145 232 T CB -0.096 68.803 68.868 0.051 0.000 0.866 232 T HN 0.420 nan 8.240 nan 0.000 0.427 233 N N 1.126 119.841 118.700 0.027 0.000 2.347 233 N HA 0.238 4.979 4.740 0.001 0.000 0.253 233 N C -0.625 174.890 175.510 0.008 0.000 1.274 233 N CA -0.383 52.668 53.050 0.001 0.000 0.941 233 N CB 0.205 38.669 38.487 -0.037 0.000 1.200 233 N HN 0.170 nan 8.380 nan 0.000 0.514 234 L N 1.554 122.769 121.223 -0.012 0.000 2.261 234 L HA 0.306 4.646 4.340 0.001 0.000 0.289 234 L C -0.347 176.512 176.870 -0.019 0.000 1.059 234 L CA -0.434 54.406 54.840 -0.001 0.000 0.816 234 L CB 0.056 42.108 42.059 -0.011 0.000 1.191 234 L HN 0.326 nan 8.230 nan 0.000 0.431 235 R N 6.291 126.784 120.500 -0.012 0.000 2.460 235 R HA 0.645 4.985 4.340 0.001 0.000 0.303 235 R C -1.193 175.108 176.300 0.002 0.000 0.968 235 R CA -0.799 55.284 56.100 -0.028 0.000 0.889 235 R CB 1.907 32.176 30.300 -0.051 0.000 1.123 235 R HN 0.588 nan 8.270 nan 0.000 0.455 236 L N 3.140 124.384 121.223 0.035 0.000 2.370 236 L HA 0.488 4.828 4.340 0.001 0.000 0.266 236 L C -2.362 174.563 176.870 0.092 0.000 1.002 236 L CA -2.713 52.183 54.840 0.094 0.000 0.818 236 L CB 2.279 44.449 42.059 0.185 0.000 1.325 236 L HN 0.236 nan 8.230 nan 0.000 0.418 237 P HA -0.032 nan 4.420 nan 0.000 0.266 237 P C 0.299 177.692 177.300 0.156 0.000 1.193 237 P CA -0.046 63.117 63.100 0.106 0.000 0.770 237 P CB 0.671 32.467 31.700 0.161 0.000 0.836 238 K N 3.195 123.675 120.400 0.133 0.000 2.049 238 K HA -0.292 4.028 4.320 0.001 0.000 0.219 238 K C 1.508 178.227 176.600 0.198 0.000 1.056 238 K CA 2.134 58.517 56.287 0.160 0.000 0.946 238 K CB -0.199 32.371 32.500 0.116 0.000 0.723 238 K HN 0.278 nan 8.250 nan 0.000 0.453 239 K N -0.050 120.429 120.400 0.132 0.000 2.057 239 K HA -0.120 4.200 4.320 0.001 0.000 0.207 239 K C 2.073 178.735 176.600 0.103 0.000 1.049 239 K CA 1.585 57.923 56.287 0.085 0.000 0.931 239 K CB -0.052 32.456 32.500 0.014 0.000 0.714 239 K HN 0.045 nan 8.250 nan 0.000 0.440 240 V N 1.025 121.027 119.914 0.146 0.000 2.358 240 V HA -0.226 3.894 4.120 0.001 0.000 0.246 240 V C 1.955 178.150 176.094 0.168 0.000 1.047 240 V CA 1.583 63.990 62.300 0.177 0.000 1.035 240 V CB -0.520 31.455 31.823 0.253 0.000 0.658 240 V HN 0.229 nan 8.190 nan 0.000 0.452 241 F N 1.486 121.475 119.950 0.065 0.000 2.095 241 F HA -0.187 4.340 4.527 0.000 0.000 0.298 241 F C 2.461 178.296 175.800 0.057 0.000 1.104 241 F CA 1.977 60.014 58.000 0.061 0.000 1.232 241 F CB -0.232 38.806 39.000 0.064 0.000 0.987 241 F HN 0.121 nan 8.300 nan 0.000 0.475 242 E N 0.736 120.941 120.200 0.008 0.000 2.077 242 E HA -0.191 4.160 4.350 0.001 0.000 0.193 242 E C 2.452 178.954 176.600 -0.163 0.000 0.989 242 E CA 1.264 57.592 56.400 -0.120 0.000 0.800 242 E CB -1.007 28.712 29.700 0.032 0.000 0.746 242 E HN 0.513 nan 8.360 nan 0.000 0.452 243 A N 1.427 124.202 122.820 -0.074 0.000 1.902 243 A HA -0.065 4.255 4.320 0.001 0.000 0.217 243 A C 2.422 179.944 177.584 -0.103 0.000 1.181 243 A CA 2.109 54.107 52.037 -0.065 0.000 0.623 243 A CB -0.588 18.412 19.000 -0.001 0.000 0.818 243 A HN 0.268 nan 8.150 nan 0.000 0.443 244 A N -0.619 122.136 122.820 -0.109 0.000 1.873 244 A HA 0.008 4.328 4.320 0.001 0.000 0.215 244 A C 2.215 179.682 177.584 -0.195 0.000 1.186 244 A CA 1.755 53.723 52.037 -0.115 0.000 0.616 244 A CB -0.936 18.021 19.000 -0.071 0.000 0.823 244 A HN 0.389 nan 8.150 nan 0.000 0.442 245 V N 0.344 120.043 119.914 -0.359 0.000 2.407 245 V HA -0.260 3.860 4.120 0.001 0.000 0.248 245 V C 2.531 178.338 176.094 -0.477 0.000 1.055 245 V CA 2.344 64.365 62.300 -0.465 0.000 1.049 245 V CB -0.641 30.784 31.823 -0.663 0.000 0.662 245 V HN 0.706 nan 8.190 nan 0.000 0.455 246 K N -0.065 120.131 120.400 -0.341 0.000 2.057 246 K HA -0.207 4.113 4.320 0.001 0.000 0.207 246 K C 2.468 178.939 176.600 -0.216 0.000 1.049 246 K CA 1.856 57.982 56.287 -0.269 0.000 0.931 246 K CB -0.297 32.098 32.500 -0.175 0.000 0.714 246 K HN 0.400 nan 8.250 nan 0.000 0.440 247 S N 0.328 115.932 115.700 -0.160 0.000 2.387 247 S HA -0.042 4.429 4.470 0.001 0.000 0.226 247 S C 1.886 176.437 174.600 -0.081 0.000 1.026 247 S CA 0.901 59.043 58.200 -0.097 0.000 0.972 247 S CB -0.207 62.958 63.200 -0.059 0.000 0.814 247 S HN 0.354 nan 8.310 nan 0.000 0.477 248 I N 1.017 121.522 120.570 -0.108 0.000 2.315 248 I HA -0.135 4.035 4.170 0.001 0.000 0.248 248 I C 2.526 178.604 176.117 -0.066 0.000 1.117 248 I CA 1.062 62.362 61.300 0.001 0.000 1.404 248 I CB -0.232 37.825 38.000 0.094 0.000 1.071 248 I HN 0.242 nan 8.210 nan 0.000 0.419 249 K N 0.969 121.139 120.400 -0.383 0.000 2.057 249 K HA -0.141 4.180 4.320 0.001 0.000 0.207 249 K C 2.301 178.844 176.600 -0.095 0.000 1.049 249 K CA 1.513 57.583 56.287 -0.362 0.000 0.931 249 K CB -0.260 31.898 32.500 -0.571 0.000 0.714 249 K HN 0.301 nan 8.250 nan 0.000 0.440 250 A N 1.504 124.261 122.820 -0.105 0.000 1.902 250 A HA -0.127 4.193 4.320 0.001 0.000 0.217 250 A C 2.355 179.932 177.584 -0.012 0.000 1.181 250 A CA 1.897 53.903 52.037 -0.052 0.000 0.623 250 A CB -0.685 18.282 19.000 -0.057 0.000 0.818 250 A HN 0.342 nan 8.150 nan 0.000 0.443 251 A N -0.065 122.763 122.820 0.013 0.000 2.015 251 A HA 0.017 4.337 4.320 0.001 0.000 0.219 251 A C 2.107 179.710 177.584 0.031 0.000 1.163 251 A CA 1.923 53.983 52.037 0.039 0.000 0.646 251 A CB -0.573 18.478 19.000 0.085 0.000 0.806 251 A HN 1.045 nan 8.150 nan 0.000 0.448 252 S N -0.455 115.275 115.700 0.049 0.000 2.575 252 S HA 0.099 4.569 4.470 0.001 0.000 0.237 252 S C 1.337 175.958 174.600 0.034 0.000 0.975 252 S CA 0.579 58.775 58.200 -0.006 0.000 0.960 252 S CB -0.377 62.810 63.200 -0.022 0.000 0.822 252 S HN 0.737 nan 8.310 nan 0.000 0.472 253 S N 2.018 117.728 115.700 0.016 0.000 2.465 253 S HA -0.175 4.295 4.470 0.001 0.000 0.241 253 S C 1.878 176.445 174.600 -0.055 0.000 1.000 253 S CA 1.424 59.618 58.200 -0.009 0.000 0.964 253 S CB -1.562 61.627 63.200 -0.018 0.000 0.763 253 S HN 0.774 nan 8.310 nan 0.000 0.512 254 T N -1.068 113.447 114.554 -0.064 0.000 3.051 254 T HA 0.103 4.453 4.350 0.001 0.000 0.269 254 T C 0.392 175.022 174.700 -0.117 0.000 1.127 254 T CA 0.535 62.589 62.100 -0.077 0.000 1.107 254 T CB -0.362 68.466 68.868 -0.067 0.000 0.898 254 T HN 0.583 nan 8.240 nan 0.000 0.517 255 E N 0.599 120.691 120.200 -0.180 0.000 2.256 255 E HA 0.406 4.757 4.350 0.001 0.000 0.268 255 E C -0.940 175.278 176.600 -0.636 0.000 0.877 255 E CA -1.008 55.175 56.400 -0.363 0.000 0.757 255 E CB 1.463 30.978 29.700 -0.309 0.000 1.183 255 E HN 0.034 nan 8.360 nan 0.000 0.418 256 K N 2.488 122.516 120.400 -0.620 0.000 2.159 256 K HA 0.514 4.834 4.320 0.001 0.000 0.266 256 K C -0.749 175.422 176.600 -0.714 0.000 0.975 256 K CA -0.378 55.622 56.287 -0.479 0.000 0.865 256 K CB 0.775 33.160 32.500 -0.192 0.000 1.087 256 K HN 0.352 nan 8.250 nan 0.000 0.446 257 F N 2.505 122.529 119.950 0.124 0.000 2.551 257 F HA 0.342 4.870 4.527 0.000 0.000 0.316 257 F C -1.723 174.164 175.800 0.144 0.000 1.089 257 F CA -2.211 55.782 58.000 -0.012 0.000 0.915 257 F CB 1.441 40.251 39.000 -0.316 0.000 1.186 257 F HN 0.344 nan 8.300 nan 0.000 0.456 258 P HA 0.014 nan 4.420 nan 0.000 0.267 258 P C -0.014 177.488 177.300 0.335 0.000 1.200 258 P CA -0.001 63.234 63.100 0.224 0.000 0.772 258 P CB 1.087 32.869 31.700 0.137 0.000 0.855 259 D N 2.243 122.833 120.400 0.316 0.000 2.190 259 D HA -0.133 4.508 4.640 0.001 0.000 0.200 259 D C 2.133 178.615 176.300 0.303 0.000 0.992 259 D CA 1.853 56.071 54.000 0.363 0.000 0.854 259 D CB -0.716 40.225 40.800 0.235 0.000 0.936 259 D HN 0.641 nan 8.370 nan 0.000 0.462 260 G N 0.250 109.180 108.800 0.217 0.000 2.432 260 G HA2 -0.280 3.680 3.960 0.001 0.000 0.219 260 G HA3 -0.280 3.680 3.960 0.001 0.000 0.219 260 G C 1.420 176.415 174.900 0.158 0.000 1.135 260 G CA 0.332 45.533 45.100 0.169 0.000 0.767 260 G HN 0.269 nan 8.290 nan 0.000 0.550 261 F N 0.466 120.400 119.950 -0.027 0.000 2.113 261 F HA 0.001 4.528 4.527 0.001 0.000 0.297 261 F C 2.182 177.856 175.800 -0.210 0.000 1.103 261 F CA 1.032 58.907 58.000 -0.208 0.000 1.248 261 F CB -0.401 38.313 39.000 -0.476 0.000 0.999 261 F HN 0.225 nan 8.300 nan 0.000 0.475 262 W N -0.211 121.001 121.300 -0.146 0.000 2.525 262 W HA -0.058 4.602 4.660 0.000 0.000 0.259 262 W C 1.918 178.500 176.519 0.105 0.000 1.253 262 W CA -0.054 57.101 57.345 -0.317 0.000 1.262 262 W CB -0.236 29.122 29.460 -0.169 0.000 1.122 262 W HN 0.004 nan 8.180 nan 0.000 0.607 263 L N 0.425 121.819 121.223 0.285 0.000 2.591 263 L HA 0.242 4.582 4.340 0.001 0.000 0.228 263 L C 1.689 178.672 176.870 0.188 0.000 1.133 263 L CA 1.489 56.495 54.840 0.277 0.000 0.880 263 L CB -1.078 41.100 42.059 0.199 0.000 1.033 263 L HN 0.283 nan 8.230 nan 0.000 0.450 264 G N 0.615 109.494 108.800 0.132 0.000 2.153 264 G HA2 -0.313 3.647 3.960 0.001 0.000 0.252 264 G HA3 -0.313 3.647 3.960 0.001 0.000 0.252 264 G C 0.748 175.686 174.900 0.064 0.000 0.994 264 G CA 0.661 45.808 45.100 0.079 0.000 0.698 264 G HN 0.501 nan 8.290 nan 0.000 0.521 265 E N -0.407 119.838 120.200 0.074 0.000 2.501 265 E HA 0.227 4.578 4.350 0.001 0.000 0.201 265 E C 0.832 177.477 176.600 0.075 0.000 1.016 265 E CA 0.514 56.957 56.400 0.071 0.000 0.920 265 E CB 0.229 29.973 29.700 0.074 0.000 1.023 265 E HN 0.864 nan 8.360 nan 0.000 0.474 266 Q N 0.605 120.461 119.800 0.093 0.000 2.386 266 Q HA 0.348 4.688 4.340 0.001 0.000 0.274 266 Q C -0.767 175.324 176.000 0.152 0.000 1.011 266 Q CA -0.888 54.976 55.803 0.101 0.000 0.867 266 Q CB 1.063 29.858 28.738 0.094 0.000 1.409 266 Q HN 0.065 nan 8.270 nan 0.000 0.395 267 L N -0.248 121.035 121.223 0.100 0.000 2.421 267 L HA 0.852 5.192 4.340 0.001 0.000 0.263 267 L C -0.866 176.000 176.870 -0.007 0.000 1.122 267 L CA -1.033 53.867 54.840 0.100 0.000 0.804 267 L CB 1.232 43.315 42.059 0.040 0.000 1.150 267 L HN 0.507 nan 8.230 nan 0.000 0.457 268 V N 1.046 120.890 119.914 -0.117 0.000 2.628 268 V HA 0.481 4.602 4.120 0.001 0.000 0.306 268 V C -0.228 175.573 176.094 -0.489 0.000 1.045 268 V CA -0.307 61.719 62.300 -0.456 0.000 0.905 268 V CB 1.738 33.006 31.823 -0.925 0.000 0.997 268 V HN 1.015 nan 8.190 nan 0.000 0.436 269 C N 3.708 122.661 119.300 -0.579 0.000 2.634 269 C HA 0.717 5.178 4.460 0.001 0.000 0.313 269 C C -0.818 173.869 174.990 -0.505 0.000 1.198 269 C CA -0.992 57.799 59.018 -0.377 0.000 1.605 269 C CB 1.619 29.255 27.740 -0.175 0.000 2.196 269 C HN 0.864 nan 8.230 nan 0.000 0.486 270 W N 0.772 122.099 121.300 0.045 0.000 2.962 270 W HA 0.391 5.051 4.660 0.001 0.000 0.341 270 W C -0.432 176.100 176.519 0.022 0.000 1.155 270 W CA -0.526 56.836 57.345 0.027 0.000 1.165 270 W CB 1.008 30.478 29.460 0.016 0.000 1.435 270 W HN 0.652 nan 8.180 nan 0.000 0.546 271 Q N 1.116 121.063 119.800 0.245 0.000 2.386 271 Q HA 0.221 4.561 4.340 0.001 0.000 0.282 271 Q C 0.439 176.525 176.000 0.142 0.000 1.050 271 Q CA 0.167 56.055 55.803 0.141 0.000 0.918 271 Q CB 0.581 29.381 28.738 0.105 0.000 1.266 271 Q HN 0.433 nan 8.270 nan 0.000 0.423 272 A N 1.666 124.545 122.820 0.097 0.000 2.592 272 A HA 0.204 4.525 4.320 0.001 0.000 0.250 272 A C 1.335 178.972 177.584 0.088 0.000 1.017 272 A CA 0.925 53.013 52.037 0.085 0.000 0.794 272 A CB -0.942 18.087 19.000 0.049 0.000 0.917 272 A HN 1.066 nan 8.150 nan 0.000 0.515 273 G N 1.884 110.750 108.800 0.110 0.000 2.184 273 G HA2 -0.282 3.678 3.960 0.001 0.000 0.264 273 G HA3 -0.282 3.678 3.960 0.001 0.000 0.264 273 G C 0.915 175.863 174.900 0.079 0.000 0.975 273 G CA 1.352 46.515 45.100 0.104 0.000 0.642 273 G HN 2.223 nan 8.290 nan 0.000 0.536 274 T N -1.361 113.229 114.554 0.060 0.000 3.145 274 T HA 0.409 4.759 4.350 0.001 0.000 0.255 274 T C 0.906 175.466 174.700 -0.234 0.000 1.039 274 T CA 0.901 62.990 62.100 -0.019 0.000 0.928 274 T CB 0.148 69.037 68.868 0.035 0.000 1.029 274 T HN 0.367 nan 8.240 nan 0.000 0.554 275 T N 5.976 120.326 114.554 -0.340 0.000 2.866 275 T HA 0.137 4.488 4.350 0.001 0.000 0.293 275 T C -2.067 171.989 174.700 -1.073 0.000 1.005 275 T CA -0.476 61.013 62.100 -1.017 0.000 1.162 275 T CB 0.652 68.788 68.868 -1.220 0.000 0.968 275 T HN 0.280 nan 8.240 nan 0.000 0.530 276 P HA 0.128 nan 4.420 nan 0.000 0.220 276 P C 0.295 177.407 177.300 -0.312 0.000 1.806 276 P CA -0.413 62.353 63.100 -0.558 0.000 0.976 276 P CB -0.286 31.143 31.700 -0.452 0.000 1.952 277 W N 2.311 123.540 121.300 -0.119 0.000 2.305 277 W HA -0.314 4.347 4.660 0.001 0.000 0.308 277 W C 2.193 178.771 176.519 0.098 0.000 1.226 277 W CA 1.722 59.064 57.345 -0.004 0.000 1.253 277 W CB -1.601 27.838 29.460 -0.035 0.000 1.146 277 W HN 0.296 nan 8.180 nan 0.000 0.507 278 N N 1.657 120.506 118.700 0.248 0.000 2.272 278 N HA -0.229 4.511 4.740 0.001 0.000 0.185 278 N C 1.431 176.994 175.510 0.090 0.000 1.014 278 N CA 2.200 55.331 53.050 0.136 0.000 0.870 278 N CB -1.116 37.376 38.487 0.008 0.000 0.975 278 N HN 0.456 nan 8.380 nan 0.000 0.433 279 I N -4.051 116.536 120.570 0.029 0.000 2.928 279 I HA 0.184 4.354 4.170 0.001 0.000 0.266 279 I C -0.329 175.747 176.117 -0.068 0.000 1.234 279 I CA -0.038 61.216 61.300 -0.077 0.000 1.483 279 I CB -0.283 37.589 38.000 -0.212 0.000 1.097 279 I HN -0.152 nan 8.210 nan 0.000 0.455 280 F N 3.700 123.747 119.950 0.161 0.000 2.384 280 F HA 0.507 5.034 4.527 0.000 0.000 0.338 280 F C -1.912 174.049 175.800 0.269 0.000 1.103 280 F CA -2.544 55.616 58.000 0.266 0.000 1.157 280 F CB 0.341 39.505 39.000 0.274 0.000 1.167 280 F HN -0.112 nan 8.300 nan 0.000 0.529 281 P HA 0.246 nan 4.420 nan 0.000 0.278 281 P C -0.857 176.692 177.300 0.415 0.000 1.258 281 P CA -0.331 62.984 63.100 0.359 0.000 0.811 281 P CB 1.667 33.524 31.700 0.262 0.000 1.063 282 V N -0.776 119.303 119.914 0.276 0.000 2.904 282 V HA 0.526 4.646 4.120 0.001 0.000 0.305 282 V C 0.091 176.309 176.094 0.208 0.000 1.067 282 V CA -0.595 61.860 62.300 0.259 0.000 1.044 282 V CB 0.439 32.358 31.823 0.160 0.000 1.050 282 V HN 0.312 nan 8.190 nan 0.000 0.475 283 I N 2.170 122.849 120.570 0.182 0.000 2.466 283 I HA 0.477 4.647 4.170 0.001 0.000 0.289 283 I C -0.220 175.911 176.117 0.024 0.000 1.026 283 I CA -0.167 61.177 61.300 0.074 0.000 1.078 283 I CB 2.100 40.115 38.000 0.025 0.000 1.249 283 I HN 0.700 nan 8.210 nan 0.000 0.429 284 S N 6.903 122.581 115.700 -0.037 0.000 2.473 284 S HA 0.658 5.128 4.470 0.001 0.000 0.307 284 S C -0.512 173.984 174.600 -0.174 0.000 1.094 284 S CA -0.615 57.506 58.200 -0.132 0.000 1.070 284 S CB 1.451 64.546 63.200 -0.175 0.000 1.019 284 S HN 0.346 nan 8.310 nan 0.000 0.480 285 L N 3.506 124.562 121.223 -0.278 0.000 2.313 285 L HA 0.514 4.854 4.340 0.001 0.000 0.283 285 L C -1.316 175.302 176.870 -0.420 0.000 1.013 285 L CA -0.808 53.856 54.840 -0.293 0.000 0.816 285 L CB 0.850 42.727 42.059 -0.303 0.000 1.236 285 L HN 0.604 nan 8.230 nan 0.000 0.419 286 Y N 3.693 123.725 120.300 -0.448 0.000 2.313 286 Y HA 0.532 5.082 4.550 0.001 0.000 0.332 286 Y C 0.094 175.685 175.900 -0.514 0.000 1.071 286 Y CA -0.304 57.496 58.100 -0.500 0.000 1.169 286 Y CB 1.271 39.474 38.460 -0.429 0.000 1.192 286 Y HN 0.354 nan 8.280 nan 0.000 0.487 287 L N 3.945 124.784 121.223 -0.639 0.000 2.342 287 L HA 0.496 4.837 4.340 0.001 0.000 0.271 287 L C -0.046 176.569 176.870 -0.425 0.000 1.008 287 L CA -1.148 53.327 54.840 -0.609 0.000 0.818 287 L CB 1.857 43.345 42.059 -0.951 0.000 1.296 287 L HN 0.611 nan 8.230 nan 0.000 0.427 288 M N 1.317 120.828 119.600 -0.149 0.000 2.251 288 M HA 0.217 4.698 4.480 0.001 0.000 0.343 288 M C 0.420 176.802 176.300 0.137 0.000 1.245 288 M CA 0.380 55.688 55.300 0.013 0.000 1.061 288 M CB 0.660 33.295 32.600 0.060 0.000 1.723 288 M HN 0.706 nan 8.290 nan 0.000 0.449 289 G N 3.160 112.104 108.800 0.240 0.000 2.535 289 G HA2 0.247 4.208 3.960 0.001 0.000 0.303 289 G HA3 0.247 4.208 3.960 0.001 0.000 0.303 289 G C 0.006 175.079 174.900 0.287 0.000 1.237 289 G CA -0.457 44.893 45.100 0.416 0.000 0.986 289 G HN 0.901 nan 8.290 nan 0.000 0.494 290 E N -1.404 118.960 120.200 0.272 0.000 2.299 290 E HA 0.014 4.364 4.350 0.001 0.000 0.193 290 E C 0.495 177.168 176.600 0.123 0.000 0.998 290 E CA 0.173 56.673 56.400 0.166 0.000 0.851 290 E CB 0.367 30.138 29.700 0.117 0.000 0.795 290 E HN 0.091 nan 8.360 nan 0.000 0.492 291 V N 2.218 122.217 119.914 0.143 0.000 2.509 291 V HA 0.047 4.168 4.120 0.001 0.000 0.284 291 V C 0.435 176.594 176.094 0.108 0.000 1.047 291 V CA -0.371 61.994 62.300 0.107 0.000 0.952 291 V CB 1.567 33.455 31.823 0.109 0.000 0.988 291 V HN 0.085 nan 8.190 nan 0.000 0.469 292 T N 5.312 119.913 114.554 0.079 0.000 2.933 292 T HA -0.012 4.338 4.350 0.001 0.000 0.306 292 T C 0.942 175.689 174.700 0.079 0.000 1.045 292 T CA 0.341 62.484 62.100 0.071 0.000 1.143 292 T CB -0.260 68.638 68.868 0.051 0.000 1.003 292 T HN 0.852 nan 8.240 nan 0.000 0.540 293 N N 0.959 119.706 118.700 0.077 0.000 2.714 293 N HA -0.174 4.566 4.740 0.001 0.000 0.250 293 N C -0.171 175.403 175.510 0.106 0.000 1.117 293 N CA 0.922 54.019 53.050 0.078 0.000 0.719 293 N CB -0.749 37.775 38.487 0.062 0.000 1.081 293 N HN 0.785 nan 8.380 nan 0.000 0.557 294 Q N 0.103 119.985 119.800 0.137 0.000 2.365 294 Q HA 0.599 4.939 4.340 0.001 0.000 0.269 294 Q C -0.591 175.546 176.000 0.228 0.000 1.061 294 Q CA -0.542 55.373 55.803 0.187 0.000 0.816 294 Q CB 1.611 30.474 28.738 0.208 0.000 1.325 294 Q HN 0.325 nan 8.270 nan 0.000 0.446 295 S N 1.739 117.602 115.700 0.272 0.000 2.661 295 S HA 0.866 5.337 4.470 0.001 0.000 0.285 295 S C -0.957 173.864 174.600 0.369 0.000 1.138 295 S CA -0.723 57.631 58.200 0.255 0.000 0.855 295 S CB 1.227 64.528 63.200 0.168 0.000 1.136 295 S HN 0.566 nan 8.310 nan 0.000 0.484 296 F N -1.283 118.713 119.950 0.076 0.000 2.664 296 F HA 0.892 5.419 4.527 0.001 0.000 0.317 296 F C -0.695 174.913 175.800 -0.320 0.000 1.108 296 F CA -1.301 56.591 58.000 -0.181 0.000 0.957 296 F CB 1.362 39.982 39.000 -0.633 0.000 1.365 296 F HN 0.960 nan 8.300 nan 0.000 0.475 297 R N 1.895 122.183 120.500 -0.353 0.000 2.807 297 R HA 0.848 5.189 4.340 0.001 0.000 0.276 297 R C -1.542 174.474 176.300 -0.474 0.000 0.979 297 R CA -0.965 54.671 56.100 -0.774 0.000 0.928 297 R CB 2.523 31.940 30.300 -1.471 0.000 1.191 297 R HN 0.985 nan 8.270 nan 0.000 0.471 298 I N -0.763 119.476 120.570 -0.552 0.000 2.474 298 I HA 0.543 4.714 4.170 0.001 0.000 0.294 298 I C -1.094 174.888 176.117 -0.226 0.000 1.005 298 I CA -0.765 60.243 61.300 -0.487 0.000 1.113 298 I CB 2.530 39.912 38.000 -1.029 0.000 1.289 298 I HN 0.523 nan 8.210 nan 0.000 0.436 299 T N 7.256 121.840 114.554 0.051 0.000 2.812 299 T HA 0.632 4.982 4.350 0.001 0.000 0.282 299 T C -0.118 174.718 174.700 0.226 0.000 0.990 299 T CA -0.451 61.702 62.100 0.088 0.000 0.960 299 T CB 1.555 70.434 68.868 0.020 0.000 0.948 299 T HN 0.649 nan 8.240 nan 0.000 0.438 300 I N 0.727 121.412 120.570 0.192 0.000 2.863 300 I HA 0.744 4.914 4.170 0.001 0.000 0.311 300 I C -0.907 175.312 176.117 0.171 0.000 1.026 300 I CA -1.381 60.012 61.300 0.155 0.000 1.077 300 I CB 1.279 39.400 38.000 0.201 0.000 1.262 300 I HN 0.410 nan 8.210 nan 0.000 0.461 301 L N 2.080 123.362 121.223 0.098 0.000 2.335 301 L HA 0.537 4.877 4.340 0.001 0.000 0.268 301 L C -1.605 175.173 176.870 -0.153 0.000 1.016 301 L CA -1.750 53.122 54.840 0.053 0.000 0.805 301 L CB 1.397 43.444 42.059 -0.021 0.000 1.311 301 L HN 0.415 nan 8.230 nan 0.000 0.456 302 P HA -0.141 nan 4.420 nan 0.000 0.222 302 P C 0.899 177.905 177.300 -0.490 0.000 1.147 302 P CA 1.077 63.593 63.100 -0.973 0.000 0.790 302 P CB 0.308 31.780 31.700 -0.379 0.000 0.780 303 Q N -0.488 119.042 119.800 -0.450 0.000 2.364 303 Q HA -0.159 4.182 4.340 0.001 0.000 0.209 303 Q C 2.175 178.043 176.000 -0.221 0.000 0.977 303 Q CA 1.448 56.912 55.803 -0.566 0.000 0.885 303 Q CB -0.439 27.866 28.738 -0.721 0.000 0.941 303 Q HN 0.287 nan 8.270 nan 0.000 0.464 304 Q N -1.770 117.938 119.800 -0.153 0.000 2.226 304 Q HA -0.022 4.318 4.340 0.001 0.000 0.199 304 Q C 1.099 177.138 176.000 0.064 0.000 0.945 304 Q CA 0.891 56.684 55.803 -0.017 0.000 0.861 304 Q CB 0.102 28.861 28.738 0.035 0.000 0.953 304 Q HN 0.683 nan 8.270 nan 0.000 0.490 305 Y N -1.641 118.680 120.300 0.035 0.000 2.466 305 Y HA 0.424 4.974 4.550 0.001 0.000 0.272 305 Y C -0.226 175.683 175.900 0.016 0.000 1.169 305 Y CA -0.318 57.781 58.100 -0.002 0.000 1.285 305 Y CB 0.015 38.461 38.460 -0.024 0.000 1.078 305 Y HN -0.179 nan 8.280 nan 0.000 0.523 306 L N 3.057 124.290 121.223 0.016 0.000 2.295 306 L HA 0.442 4.782 4.340 0.001 0.000 0.281 306 L C -0.102 176.937 176.870 0.281 0.000 1.018 306 L CA -0.685 54.227 54.840 0.120 0.000 0.841 306 L CB 1.324 43.301 42.059 -0.137 0.000 1.218 306 L HN 0.101 nan 8.230 nan 0.000 0.424 307 R N 5.054 125.723 120.500 0.281 0.000 2.267 307 R HA 0.323 4.663 4.340 0.001 0.000 0.319 307 R C -2.405 174.073 176.300 0.296 0.000 1.067 307 R CA -1.406 54.844 56.100 0.249 0.000 0.936 307 R CB 0.930 31.314 30.300 0.139 0.000 1.006 307 R HN 0.211 nan 8.270 nan 0.000 0.452 308 P HA -0.015 nan 4.420 nan 0.000 0.271 308 P C -1.166 176.109 177.300 -0.042 0.000 1.220 308 P CA -0.185 62.908 63.100 -0.011 0.000 0.768 308 P CB 1.017 32.741 31.700 0.040 0.000 0.848 309 V N -0.242 119.603 119.914 -0.114 0.000 3.049 309 V HA 0.607 4.728 4.120 0.001 0.000 0.309 309 V C -0.556 175.495 176.094 -0.072 0.000 1.148 309 V CA -1.395 60.872 62.300 -0.055 0.000 0.990 309 V CB 2.165 33.978 31.823 -0.015 0.000 1.039 309 V HN 0.247 nan 8.190 nan 0.000 0.430 310 E N 1.923 122.100 120.200 -0.038 0.000 2.259 310 E HA 0.350 4.701 4.350 0.001 0.000 0.281 310 E C -0.462 176.120 176.600 -0.030 0.000 1.037 310 E CA -0.009 56.373 56.400 -0.030 0.000 0.854 310 E CB 1.059 30.750 29.700 -0.013 0.000 1.051 310 E HN 0.905 nan 8.360 nan 0.000 0.409 311 D N 2.844 123.224 120.400 -0.033 0.000 2.362 311 D HA -0.027 4.614 4.640 0.001 0.000 0.242 311 D C 1.260 177.549 176.300 -0.019 0.000 1.132 311 D CA 0.181 54.163 54.000 -0.029 0.000 0.907 311 D CB 1.113 41.893 40.800 -0.033 0.000 1.195 311 D HN 0.263 nan 8.370 nan 0.000 0.429 312 V N 1.681 121.586 119.914 -0.016 0.000 2.235 312 V HA -0.135 3.985 4.120 0.001 0.000 0.244 312 V C 1.148 177.236 176.094 -0.010 0.000 1.036 312 V CA 1.484 63.777 62.300 -0.011 0.000 1.001 312 V CB -1.726 30.091 31.823 -0.008 0.000 0.643 312 V HN 0.665 nan 8.190 nan 0.000 0.463 313 A N 1.998 124.812 122.820 -0.010 0.000 2.491 313 A HA 0.428 4.748 4.320 0.001 0.000 0.261 313 A C 0.882 178.461 177.584 -0.009 0.000 1.101 313 A CA 0.441 52.473 52.037 -0.008 0.000 0.772 313 A CB -0.829 18.166 19.000 -0.008 0.000 1.043 313 A HN 1.202 nan 8.150 nan 0.000 0.501 314 T N 1.810 116.360 114.554 -0.007 0.000 2.609 314 T HA 0.297 4.648 4.350 0.001 0.000 0.257 314 T C 0.395 175.092 174.700 -0.006 0.000 1.032 314 T CA 0.429 62.525 62.100 -0.006 0.000 1.244 314 T CB -0.934 67.932 68.868 -0.004 0.000 1.003 314 T HN 1.466 nan 8.240 nan 0.000 0.507 315 S N 2.762 118.458 115.700 -0.006 0.000 2.599 315 S HA 0.444 4.914 4.470 0.001 0.000 0.287 315 S C 0.548 175.148 174.600 -0.001 0.000 1.105 315 S CA -1.099 57.099 58.200 -0.004 0.000 0.899 315 S CB 2.095 65.291 63.200 -0.006 0.000 1.100 315 S HN 0.490 nan 8.310 nan 0.000 0.482 316 Q N 0.724 120.527 119.800 0.005 0.000 2.444 316 Q HA 0.218 4.558 4.340 0.001 0.000 0.206 316 Q C -0.668 175.345 176.000 0.023 0.000 0.948 316 Q CA 0.341 56.149 55.803 0.009 0.000 0.946 316 Q CB -0.650 28.094 28.738 0.010 0.000 1.027 316 Q HN 0.667 nan 8.270 nan 0.000 0.513 317 D N 1.679 122.091 120.400 0.021 0.000 2.443 317 D HA 0.026 4.666 4.640 0.001 0.000 0.239 317 D C -0.492 175.829 176.300 0.034 0.000 1.136 317 D CA 0.425 54.448 54.000 0.038 0.000 0.879 317 D CB 0.591 41.399 40.800 0.014 0.000 1.195 317 D HN -0.133 nan 8.370 nan 0.000 0.443 318 D N 1.504 121.960 120.400 0.093 0.000 2.359 318 D HA 0.227 4.867 4.640 0.001 0.000 0.230 318 D C -0.437 175.864 176.300 0.001 0.000 1.118 318 D CA -0.249 53.781 54.000 0.051 0.000 0.844 318 D CB 0.475 41.410 40.800 0.226 0.000 1.059 318 D HN 0.203 nan 8.370 nan 0.000 0.493 319 C N 2.718 121.852 119.300 -0.276 0.000 2.470 319 C HA 0.711 5.171 4.460 0.001 0.000 0.341 319 C C -0.566 174.105 174.990 -0.532 0.000 1.190 319 C CA -0.791 58.092 59.018 -0.225 0.000 1.904 319 C CB 0.200 27.867 27.740 -0.122 0.000 2.354 319 C HN 0.534 nan 8.230 nan 0.000 0.509 320 Y N -0.481 119.870 120.300 0.086 0.000 2.597 320 Y HA 0.545 5.095 4.550 0.000 0.000 0.340 320 Y C -0.137 175.865 175.900 0.170 0.000 1.097 320 Y CA -0.986 57.199 58.100 0.141 0.000 1.037 320 Y CB 1.248 39.824 38.460 0.193 0.000 1.305 320 Y HN 0.460 nan 8.280 nan 0.000 0.463 321 K N 1.118 121.717 120.400 0.332 0.000 2.259 321 K HA 0.408 4.728 4.320 0.001 0.000 0.252 321 K C -1.477 175.255 176.600 0.220 0.000 0.936 321 K CA -0.957 55.476 56.287 0.244 0.000 0.810 321 K CB 1.988 34.568 32.500 0.133 0.000 1.143 321 K HN 0.524 nan 8.250 nan 0.000 0.427 322 F N 2.033 121.850 119.950 -0.221 0.000 2.502 322 F HA 0.136 4.663 4.527 0.000 0.000 0.371 322 F C 0.451 176.218 175.800 -0.056 0.000 1.083 322 F CA -0.465 57.346 58.000 -0.314 0.000 1.174 322 F CB 0.496 38.958 39.000 -0.896 0.000 1.096 322 F HN 0.619 nan 8.300 nan 0.000 0.545 323 A N 8.028 130.693 122.820 -0.258 0.000 2.684 323 A HA 0.422 4.742 4.320 0.001 0.000 0.288 323 A C -0.001 177.389 177.584 -0.323 0.000 1.337 323 A CA -0.241 51.678 52.037 -0.196 0.000 0.946 323 A CB -1.049 17.939 19.000 -0.019 0.000 1.093 323 A HN 0.620 nan 8.150 nan 0.000 0.543 324 I N 1.127 121.289 120.570 -0.681 0.000 2.436 324 I HA 0.406 4.577 4.170 0.001 0.000 0.289 324 I C -0.117 175.947 176.117 -0.089 0.000 1.010 324 I CA -0.358 60.686 61.300 -0.426 0.000 1.098 324 I CB 2.320 39.951 38.000 -0.615 0.000 1.266 324 I HN 0.321 nan 8.210 nan 0.000 0.434 325 S N 4.350 120.016 115.700 -0.056 0.000 2.651 325 S HA 0.543 5.013 4.470 0.001 0.000 0.279 325 S C -0.982 173.261 174.600 -0.595 0.000 1.148 325 S CA -1.042 56.977 58.200 -0.302 0.000 0.837 325 S CB 1.839 64.921 63.200 -0.197 0.000 1.138 325 S HN 0.627 nan 8.310 nan 0.000 0.478 326 Q N 0.264 119.453 119.800 -1.019 0.000 2.260 326 Q HA 0.723 5.063 4.340 0.001 0.000 0.242 326 Q C -0.427 175.406 176.000 -0.279 0.000 0.932 326 Q CA -0.628 54.779 55.803 -0.662 0.000 0.891 326 Q CB 1.208 29.542 28.738 -0.673 0.000 1.222 326 Q HN 0.631 nan 8.270 nan 0.000 0.453 327 S N 0.155 115.765 115.700 -0.149 0.000 2.570 327 S HA 0.411 4.881 4.470 0.001 0.000 0.286 327 S C -0.200 174.355 174.600 -0.075 0.000 1.099 327 S CA -0.214 57.926 58.200 -0.101 0.000 0.913 327 S CB 1.753 64.901 63.200 -0.087 0.000 1.085 327 S HN 0.749 nan 8.310 nan 0.000 0.480 328 S N 0.702 116.355 115.700 -0.078 0.000 2.559 328 S HA 0.160 4.630 4.470 0.001 0.000 0.226 328 S C 0.624 175.142 174.600 -0.137 0.000 1.000 328 S CA 0.364 58.517 58.200 -0.078 0.000 0.948 328 S CB -0.143 63.031 63.200 -0.044 0.000 0.870 328 S HN 0.946 nan 8.310 nan 0.000 0.497 329 T N -1.405 113.061 114.554 -0.146 0.000 3.415 329 T HA 0.635 4.986 4.350 0.001 0.000 0.282 329 T C 0.785 175.356 174.700 -0.215 0.000 1.007 329 T CA -0.001 61.990 62.100 -0.182 0.000 0.958 329 T CB -0.041 68.742 68.868 -0.141 0.000 1.171 329 T HN 1.234 nan 8.240 nan 0.000 0.500 330 G N 1.153 109.821 108.800 -0.220 0.000 2.757 330 G HA2 -0.073 3.887 3.960 0.001 0.000 0.638 330 G HA3 -0.073 3.887 3.960 0.001 0.000 0.638 330 G C -0.398 174.443 174.900 -0.099 0.000 1.344 330 G CA -0.657 44.340 45.100 -0.173 0.000 0.855 330 G HN 0.541 nan 8.290 nan 0.000 0.537 331 T N 0.020 114.543 114.554 -0.052 0.000 2.884 331 T HA 0.481 4.831 4.350 0.001 0.000 0.298 331 T C 0.382 175.057 174.700 -0.042 0.000 0.998 331 T CA 0.237 62.325 62.100 -0.020 0.000 1.124 331 T CB 1.283 70.162 68.868 0.017 0.000 0.931 331 T HN 1.163 nan 8.240 nan 0.000 0.531 332 V N 5.069 124.967 119.914 -0.026 0.000 2.380 332 V HA 0.299 4.419 4.120 0.001 0.000 0.286 332 V C -0.024 176.084 176.094 0.023 0.000 1.015 332 V CA -0.655 61.636 62.300 -0.015 0.000 0.834 332 V CB 1.248 33.055 31.823 -0.027 0.000 1.009 332 V HN 0.901 nan 8.190 nan 0.000 0.428 333 M N 4.539 124.172 119.600 0.054 0.000 2.497 333 M HA 0.376 4.856 4.480 0.001 0.000 0.336 333 M C 1.006 177.374 176.300 0.113 0.000 1.378 333 M CA 0.223 55.575 55.300 0.087 0.000 1.375 333 M CB 0.437 33.106 32.600 0.116 0.000 1.337 333 M HN 0.794 nan 8.290 nan 0.000 0.461 334 G N 0.898 109.752 108.800 0.092 0.000 2.574 334 G HA2 0.508 4.468 3.960 0.001 0.000 0.248 334 G HA3 0.508 4.468 3.960 0.001 0.000 0.248 334 G C 0.903 175.872 174.900 0.115 0.000 1.422 334 G CA 0.038 45.196 45.100 0.097 0.000 1.051 334 G HN 0.677 nan 8.290 nan 0.000 0.560 335 A N -1.367 121.522 122.820 0.115 0.000 1.986 335 A HA -0.031 4.290 4.320 0.001 0.000 0.220 335 A C 2.506 180.160 177.584 0.117 0.000 1.171 335 A CA 2.046 54.160 52.037 0.128 0.000 0.640 335 A CB -0.728 18.390 19.000 0.197 0.000 0.811 335 A HN 0.491 nan 8.150 nan 0.000 0.451 336 V N 0.209 120.187 119.914 0.107 0.000 2.392 336 V HA -0.268 3.852 4.120 0.001 0.000 0.249 336 V C 2.368 178.541 176.094 0.131 0.000 1.059 336 V CA 1.884 64.248 62.300 0.107 0.000 1.051 336 V CB -0.552 31.327 31.823 0.092 0.000 0.658 336 V HN 0.542 nan 8.190 nan 0.000 0.455 337 I N -0.926 119.743 120.570 0.165 0.000 2.296 337 I HA -0.103 4.068 4.170 0.001 0.000 0.242 337 I C 2.379 178.690 176.117 0.324 0.000 1.087 337 I CA 1.545 63.008 61.300 0.272 0.000 1.393 337 I CB -0.849 37.309 38.000 0.264 0.000 1.093 337 I HN 0.288 nan 8.210 nan 0.000 0.421 338 M N 0.168 119.907 119.600 0.233 0.000 2.279 338 M HA -0.195 4.285 4.480 0.001 0.000 0.264 338 M C 1.778 178.124 176.300 0.076 0.000 1.062 338 M CA 1.516 56.926 55.300 0.184 0.000 1.099 338 M CB -0.509 32.154 32.600 0.107 0.000 1.394 338 M HN 0.224 nan 8.290 nan 0.000 0.426 339 E N -0.078 120.141 120.200 0.032 0.000 2.347 339 E HA -0.063 4.288 4.350 0.001 0.000 0.196 339 E C 2.019 178.570 176.600 -0.083 0.000 1.008 339 E CA 0.672 57.061 56.400 -0.017 0.000 0.852 339 E CB -0.061 29.652 29.700 0.023 0.000 0.783 339 E HN 0.611 nan 8.360 nan 0.000 0.505 340 G N 0.030 108.695 108.800 -0.226 0.000 2.603 340 G HA2 0.050 4.010 3.960 0.001 0.000 0.214 340 G HA3 0.050 4.010 3.960 0.001 0.000 0.214 340 G C 0.234 174.518 174.900 -1.028 0.000 1.140 340 G CA -0.001 44.690 45.100 -0.682 0.000 0.800 340 G HN -0.004 nan 8.290 nan 0.000 0.533 341 F N -2.146 117.850 119.950 0.076 0.000 2.603 341 F HA 0.501 5.028 4.527 0.001 0.000 0.317 341 F C -0.837 175.027 175.800 0.106 0.000 1.066 341 F CA -1.811 56.247 58.000 0.096 0.000 0.941 341 F CB 1.389 40.496 39.000 0.177 0.000 1.291 341 F HN -0.087 nan 8.300 nan 0.000 0.472 342 Y N 2.080 122.456 120.300 0.126 0.000 2.336 342 Y HA 0.624 5.174 4.550 0.001 0.000 0.335 342 Y C -0.941 174.861 175.900 -0.164 0.000 1.046 342 Y CA -1.373 56.722 58.100 -0.009 0.000 1.198 342 Y CB 0.761 39.218 38.460 -0.005 0.000 1.182 342 Y HN 0.306 nan 8.280 nan 0.000 0.502 343 V N 7.388 127.028 119.914 -0.457 0.000 2.409 343 V HA 0.364 4.485 4.120 0.001 0.000 0.291 343 V C -0.714 174.827 176.094 -0.922 0.000 1.020 343 V CA -1.047 60.767 62.300 -0.810 0.000 0.848 343 V CB 1.411 32.815 31.823 -0.698 0.000 0.990 343 V HN 0.561 nan 8.190 nan 0.000 0.430 344 V N 5.500 124.804 119.914 -1.017 0.000 2.350 344 V HA 0.411 4.531 4.120 0.001 0.000 0.276 344 V C -0.414 175.198 176.094 -0.803 0.000 1.028 344 V CA -0.266 61.577 62.300 -0.762 0.000 0.860 344 V CB 1.017 32.513 31.823 -0.546 0.000 0.990 344 V HN 0.719 nan 8.190 nan 0.000 0.453 345 F N 2.840 122.315 119.950 -0.792 0.000 2.425 345 F HA 0.280 4.807 4.527 0.000 0.000 0.354 345 F C 0.845 176.292 175.800 -0.589 0.000 1.162 345 F CA -0.445 57.010 58.000 -0.907 0.000 1.250 345 F CB 0.434 38.327 39.000 -1.845 0.000 1.579 345 F HN 0.430 nan 8.300 nan 0.000 0.589 346 D N 2.780 123.070 120.400 -0.184 0.000 2.508 346 D HA 0.086 4.726 4.640 0.001 0.000 0.224 346 D C 1.433 177.761 176.300 0.047 0.000 1.171 346 D CA 0.147 54.115 54.000 -0.053 0.000 1.006 346 D CB 0.260 41.038 40.800 -0.037 0.000 1.073 346 D HN 0.438 nan 8.370 nan 0.000 0.513 347 R N 1.614 122.176 120.500 0.103 0.000 2.081 347 R HA -0.115 4.226 4.340 0.001 0.000 0.235 347 R C 2.137 178.555 176.300 0.197 0.000 1.131 347 R CA 1.451 57.704 56.100 0.255 0.000 0.960 347 R CB -0.074 30.416 30.300 0.316 0.000 0.856 347 R HN 0.360 nan 8.270 nan 0.000 0.436 348 A N 1.164 124.070 122.820 0.142 0.000 1.940 348 A HA -0.166 4.154 4.320 0.001 0.000 0.219 348 A C 1.743 179.361 177.584 0.057 0.000 1.176 348 A CA 1.371 53.469 52.037 0.102 0.000 0.631 348 A CB -0.224 18.824 19.000 0.081 0.000 0.814 348 A HN 0.231 nan 8.150 nan 0.000 0.446 349 R N -1.607 118.909 120.500 0.026 0.000 2.507 349 R HA 0.212 4.552 4.340 0.001 0.000 0.298 349 R C -0.016 176.290 176.300 0.010 0.000 0.999 349 R CA 0.143 56.234 56.100 -0.015 0.000 1.082 349 R CB 0.061 30.302 30.300 -0.099 0.000 1.246 349 R HN 0.475 nan 8.270 nan 0.000 0.553 350 K N 2.071 122.513 120.400 0.069 0.000 3.278 350 K HA -0.239 4.081 4.320 0.001 0.000 0.270 350 K C -1.071 175.592 176.600 0.104 0.000 0.955 350 K CA 0.845 57.193 56.287 0.101 0.000 0.723 350 K CB -0.642 31.895 32.500 0.061 0.000 1.382 350 K HN 0.449 nan 8.250 nan 0.000 0.461 351 R N -0.150 120.411 120.500 0.103 0.000 2.710 351 R HA 0.583 4.923 4.340 0.001 0.000 0.270 351 R C -0.950 175.417 176.300 0.111 0.000 1.021 351 R CA -1.154 55.022 56.100 0.126 0.000 0.889 351 R CB 1.104 31.452 30.300 0.080 0.000 1.243 351 R HN 0.072 nan 8.270 nan 0.000 0.464 352 I N 1.276 121.915 120.570 0.114 0.000 2.406 352 I HA 0.441 4.611 4.170 0.001 0.000 0.290 352 I C 0.156 176.179 176.117 -0.158 0.000 0.999 352 I CA -0.883 60.314 61.300 -0.172 0.000 1.124 352 I CB 2.226 40.059 38.000 -0.279 0.000 1.289 352 I HN 0.871 nan 8.210 nan 0.000 0.441 353 G N 5.360 113.837 108.800 -0.539 0.000 2.389 353 G HA2 0.702 4.662 3.960 0.001 0.000 0.328 353 G HA3 0.702 4.662 3.960 0.001 0.000 0.328 353 G C -1.293 173.068 174.900 -0.898 0.000 1.133 353 G CA -0.209 44.320 45.100 -0.951 0.000 0.891 353 G HN 0.336 nan 8.290 nan 0.000 0.485 354 F N 0.478 120.088 119.950 -0.567 0.000 2.547 354 F HA 0.710 5.237 4.527 0.001 0.000 0.316 354 F C 0.373 176.011 175.800 -0.270 0.000 1.121 354 F CA -0.591 57.193 58.000 -0.361 0.000 0.911 354 F CB 2.702 41.519 39.000 -0.305 0.000 1.179 354 F HN 0.709 nan 8.300 nan 0.000 0.443 355 A N 1.800 124.654 122.820 0.055 0.000 2.539 355 A HA 0.752 5.072 4.320 0.001 0.000 0.296 355 A C -1.291 176.518 177.584 0.374 0.000 1.073 355 A CA -0.861 51.260 52.037 0.139 0.000 0.700 355 A CB 1.193 20.131 19.000 -0.105 0.000 1.296 355 A HN 0.465 nan 8.150 nan 0.000 0.405 356 V N 1.842 121.960 119.914 0.340 0.000 2.557 356 V HA 0.163 4.283 4.120 0.001 0.000 0.301 356 V C 1.236 177.439 176.094 0.183 0.000 1.026 356 V CA 0.587 63.009 62.300 0.203 0.000 1.137 356 V CB 0.996 32.863 31.823 0.073 0.000 0.917 356 V HN 0.935 nan 8.190 nan 0.000 0.484 357 S N 4.258 120.003 115.700 0.076 0.000 2.549 357 S HA 0.370 4.840 4.470 0.001 0.000 0.279 357 S C 1.274 175.987 174.600 0.189 0.000 1.321 357 S CA -0.172 58.114 58.200 0.144 0.000 1.054 357 S CB 1.230 64.479 63.200 0.082 0.000 0.899 357 S HN 1.010 nan 8.310 nan 0.000 0.497 358 A N 3.253 126.136 122.820 0.105 0.000 2.216 358 A HA 0.010 4.330 4.320 0.001 0.000 0.214 358 A C 1.714 179.323 177.584 0.042 0.000 1.160 358 A CA 1.044 53.117 52.037 0.060 0.000 0.725 358 A CB -1.092 17.899 19.000 -0.015 0.000 0.784 358 A HN 1.277 nan 8.150 nan 0.000 0.472 359 c N -0.937 117.693 118.600 0.051 0.000 2.976 359 c HA 0.390 4.960 4.570 0.001 0.000 0.274 359 c C 0.674 174.771 174.090 0.012 0.000 1.487 359 c CA -0.379 55.955 56.329 0.008 0.000 1.789 359 c CB -1.837 40.669 42.510 -0.007 0.000 2.771 359 c HN 0.648 nan 8.230 nan 0.000 0.551 360 H N 0.446 119.501 119.070 -0.026 0.000 2.629 360 H HA 0.539 5.095 4.556 0.001 0.000 0.357 360 H C -0.758 174.574 175.328 0.006 0.000 1.121 360 H CA -0.124 55.891 56.048 -0.056 0.000 1.406 360 H CB 0.998 30.677 29.762 -0.139 0.000 1.456 360 H HN 0.172 nan 8.280 nan 0.000 0.579 361 V N 6.002 125.852 119.914 -0.106 0.000 2.530 361 V HA 0.185 4.305 4.120 0.001 0.000 0.282 361 V C 0.641 176.608 176.094 -0.211 0.000 1.048 361 V CA 0.000 62.163 62.300 -0.228 0.000 0.997 361 V CB 0.404 32.112 31.823 -0.191 0.000 0.987 361 V HN 1.051 nan 8.190 nan 0.000 0.477 362 H N 2.508 121.359 119.070 -0.364 0.000 3.054 362 H HA 0.667 5.223 4.556 0.001 0.000 0.271 362 H C -1.542 173.599 175.328 -0.312 0.000 1.551 362 H CA -0.819 55.043 56.048 -0.311 0.000 1.196 362 H CB 1.701 31.338 29.762 -0.208 0.000 1.867 362 H HN 0.639 nan 8.280 nan 0.000 0.637 363 D N -1.337 119.004 120.400 -0.097 0.000 2.714 363 D HA 0.123 4.764 4.640 0.001 0.000 0.278 363 D C 0.661 176.948 176.300 -0.023 0.000 1.102 363 D CA -0.819 53.098 54.000 -0.139 0.000 1.108 363 D CB 1.381 42.139 40.800 -0.071 0.000 1.444 363 D HN 0.669 nan 8.370 nan 0.000 0.568 364 E N -1.305 118.757 120.200 -0.229 0.000 2.418 364 E HA -0.038 4.313 4.350 0.001 0.000 0.197 364 E C 0.542 176.885 176.600 -0.428 0.000 1.026 364 E CA 0.615 56.797 56.400 -0.363 0.000 0.862 364 E CB -0.089 29.269 29.700 -0.569 0.000 0.799 364 E HN 0.505 nan 8.360 nan 0.000 0.518 365 F N -0.156 119.831 119.950 0.062 0.000 2.582 365 F HA 0.287 4.815 4.527 0.001 0.000 0.290 365 F C 0.893 176.723 175.800 0.051 0.000 1.115 365 F CA 0.001 58.033 58.000 0.054 0.000 1.445 365 F CB 0.546 39.581 39.000 0.057 0.000 1.126 365 F HN -0.287 nan 8.300 nan 0.000 0.574 366 R N -0.417 120.205 120.500 0.203 0.000 2.740 366 R HA 0.553 4.893 4.340 0.001 0.000 0.273 366 R C -0.878 175.473 176.300 0.084 0.000 0.998 366 R CA -0.622 55.558 56.100 0.134 0.000 0.900 366 R CB 2.122 32.509 30.300 0.145 0.000 1.223 366 R HN -0.029 nan 8.270 nan 0.000 0.466 367 T N -1.946 112.630 114.554 0.037 0.000 2.883 367 T HA 0.726 5.076 4.350 0.001 0.000 0.296 367 T C -0.013 174.691 174.700 0.007 0.000 1.117 367 T CA -0.901 61.221 62.100 0.036 0.000 1.006 367 T CB 1.857 70.657 68.868 -0.114 0.000 1.191 367 T HN 0.653 nan 8.240 nan 0.000 0.508 368 A N 0.751 123.480 122.820 -0.151 0.000 2.386 368 A HA 0.765 5.085 4.320 0.001 0.000 0.246 368 A C 0.519 178.006 177.584 -0.162 0.000 1.089 368 A CA -0.076 51.780 52.037 -0.302 0.000 0.790 368 A CB -0.583 17.929 19.000 -0.814 0.000 1.042 368 A HN 1.870 nan 8.150 nan 0.000 0.497 369 A N -0.459 122.393 122.820 0.053 0.000 2.606 369 A HA 0.638 4.959 4.320 0.001 0.000 0.293 369 A C -1.336 176.346 177.584 0.163 0.000 1.082 369 A CA -0.383 51.709 52.037 0.091 0.000 0.685 369 A CB 1.424 20.443 19.000 0.033 0.000 1.284 369 A HN 1.445 nan 8.150 nan 0.000 0.408 370 V N 1.653 121.622 119.914 0.091 0.000 2.447 370 V HA 0.530 4.651 4.120 0.001 0.000 0.292 370 V C -0.589 175.430 176.094 -0.126 0.000 1.021 370 V CA -0.285 62.004 62.300 -0.018 0.000 0.850 370 V CB 1.191 33.061 31.823 0.079 0.000 1.005 370 V HN 0.950 nan 8.190 nan 0.000 0.426 371 E N 2.338 122.370 120.200 -0.280 0.000 2.343 371 E HA 0.874 5.225 4.350 0.001 0.000 0.270 371 E C -0.061 176.142 176.600 -0.662 0.000 0.895 371 E CA -0.718 55.478 56.400 -0.340 0.000 0.767 371 E CB 2.957 32.604 29.700 -0.088 0.000 1.248 371 E HN 0.873 nan 8.360 nan 0.000 0.440 372 G N 1.404 109.675 108.800 -0.882 0.000 2.495 372 G HA2 0.476 4.436 3.960 0.001 0.000 0.294 372 G HA3 0.476 4.436 3.960 0.001 0.000 0.294 372 G C -2.962 171.617 174.900 -0.535 0.000 1.397 372 G CA -0.756 43.648 45.100 -1.161 0.000 0.790 372 G HN 0.382 nan 8.290 nan 0.000 0.486 373 P HA 0.796 nan 4.420 nan 0.000 0.285 373 P C -1.649 175.302 177.300 -0.581 0.000 1.285 373 P CA -0.671 62.249 63.100 -0.300 0.000 0.854 373 P CB 1.774 33.564 31.700 0.151 0.000 1.180 374 F N -1.139 118.844 119.950 0.055 0.000 2.540 374 F HA 0.266 4.793 4.527 0.001 0.000 0.317 374 F C 0.190 176.029 175.800 0.065 0.000 1.104 374 F CA -1.123 56.918 58.000 0.068 0.000 0.913 374 F CB 1.944 41.014 39.000 0.116 0.000 1.170 374 F HN -0.098 nan 8.300 nan 0.000 0.450 375 V N 2.813 122.845 119.914 0.197 0.000 2.415 375 V HA 0.245 4.365 4.120 0.001 0.000 0.267 375 V C -0.127 176.036 176.094 0.115 0.000 1.042 375 V CA 0.212 62.590 62.300 0.129 0.000 1.000 375 V CB 0.175 32.049 31.823 0.086 0.000 1.015 375 V HN 0.818 nan 8.190 nan 0.000 0.478 376 T N 6.901 121.515 114.554 0.101 0.000 2.841 376 T HA 0.634 4.985 4.350 0.001 0.000 0.285 376 T C -0.335 174.391 174.700 0.043 0.000 0.991 376 T CA -0.470 61.663 62.100 0.055 0.000 0.966 376 T CB 1.340 70.239 68.868 0.052 0.000 0.962 376 T HN 0.299 nan 8.240 nan 0.000 0.438 377 L N 1.999 123.235 121.223 0.023 0.000 2.352 377 L HA 0.474 4.814 4.340 0.001 0.000 0.269 377 L C 0.116 176.995 176.870 0.016 0.000 1.034 377 L CA -0.950 53.903 54.840 0.021 0.000 0.806 377 L CB 0.622 42.690 42.059 0.014 0.000 1.244 377 L HN 0.636 nan 8.230 nan 0.000 0.447 378 D N 0.795 121.206 120.400 0.018 0.000 2.811 378 D HA -0.234 4.407 4.640 0.001 0.000 0.231 378 D C 1.117 177.429 176.300 0.021 0.000 1.157 378 D CA 0.895 54.905 54.000 0.016 0.000 0.716 378 D CB -0.742 40.062 40.800 0.006 0.000 1.077 378 D HN 0.584 nan 8.370 nan 0.000 0.428 379 M N -0.421 119.197 119.600 0.029 0.000 2.159 379 M HA -0.170 4.310 4.480 0.001 0.000 0.263 379 M C 2.205 178.530 176.300 0.042 0.000 1.063 379 M CA 1.610 56.932 55.300 0.036 0.000 1.110 379 M CB -0.163 32.464 32.600 0.045 0.000 1.374 379 M HN 0.127 nan 8.290 nan 0.000 0.411 380 E N 0.806 121.030 120.200 0.040 0.000 2.160 380 E HA -0.236 4.114 4.350 0.001 0.000 0.195 380 E C 0.915 177.538 176.600 0.037 0.000 0.991 380 E CA 1.214 57.638 56.400 0.040 0.000 0.810 380 E CB 0.022 29.740 29.700 0.030 0.000 0.742 380 E HN 0.442 nan 8.360 nan 0.000 0.466 381 D N -0.277 120.140 120.400 0.029 0.000 2.371 381 D HA -0.080 4.560 4.640 0.001 0.000 0.221 381 D C 1.347 177.670 176.300 0.038 0.000 0.986 381 D CA 0.425 54.440 54.000 0.024 0.000 0.899 381 D CB -0.100 40.707 40.800 0.012 0.000 0.902 381 D HN 0.303 nan 8.370 nan 0.000 0.530 382 C N 0.562 119.893 119.300 0.052 0.000 2.539 382 C HA 0.229 4.690 4.460 0.001 0.000 0.268 382 C C 1.621 176.678 174.990 0.110 0.000 1.395 382 C CA -0.536 58.524 59.018 0.071 0.000 1.757 382 C CB -0.868 26.920 27.740 0.080 0.000 1.851 382 C HN 0.193 nan 8.230 nan 0.000 0.545 383 G N -0.653 108.210 108.800 0.105 0.000 2.403 383 G HA2 0.389 4.350 3.960 0.001 0.000 0.259 383 G HA3 0.389 4.350 3.960 0.001 0.000 0.259 383 G C -0.900 174.102 174.900 0.171 0.000 1.244 383 G CA 0.083 45.265 45.100 0.137 0.000 0.849 383 G HN 0.388 nan 8.290 nan 0.000 0.532 384 Y N 2.299 122.655 120.300 0.093 0.000 2.335 384 Y HA 0.432 4.983 4.550 0.000 0.000 0.323 384 Y C 0.356 176.305 175.900 0.081 0.000 1.224 384 Y CA -0.740 57.422 58.100 0.104 0.000 1.241 384 Y CB 1.132 39.685 38.460 0.156 0.000 1.235 384 Y HN 0.502 nan 8.280 nan 0.000 0.492 385 N N 0.000 118.245 118.700 -0.758 0.000 1.763 385 N HA 0.000 4.740 4.740 0.001 0.000 0.220 385 N CA 0.000 52.750 53.050 -0.499 0.000 0.885 385 N CB 0.000 38.308 38.487 -0.298 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667